(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-p

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-p Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amin CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)-1-oxobutyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxop IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methy Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-(methylthio)butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino] Formula: C91H151N21O23S3 MolecularWeight: 2003.49454

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(C)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCSC)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCSC)N

InChI

InChI=1S/C91H151N21O23S3/c1-44(2)30-58(101-82(125)61(33-47(7)8)102-83(126)62(34-48(9)10)103-84(127)63(35-49(11)12)105-87(130)67(42-136)108-75(118)52(17)97-71(116)38-95-78(121)64(100-76(119)55(92)27-29-138-18)36-53-37-94-56-23-20-19-22-54(53)56)77(120)96-39-72(117)98-59(31-45(3)4)80(123)106-65(40-113)85(128)104-60(32-46(5)6)81(124)99-57(25-26-70(93)115)79(122)110-73(50(13)14)89(132)109-68(43-137)90(133)112-28-21-24-69(112)88(131)107-66(41-114)86(129)111-74(51(15)16)91(134)135/h19-20,22-23,37,44-52,55,57-69,73-74,94,113-114,136-137H,21,24-36,38-43,92H2,1-18H3,(H2,93,115)(H,95,121)(H,96,120)(H,97,116)(H,98,117)(H,99,124)(H,100,119)(H,101,125)(H,102,126)(H,103,127)(H,104,128)(H,105,130)(H,106,123)(H,107,131)(H,108,118)(H,109,132)(H,110,122)(H,111,129)(H,134,135)/t52-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-/m0/s1