(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-

Systemtic Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)- Openeye Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]pentyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydrox CAS Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2,5-diamino-1,5-dioxopentyl]-2-pyrrolidinyl]- IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2 Traditional Name: (4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-3-(methylthio)propyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]pentyl]carbamoyl]-3-(methylthio)propyl]amino]-2-keto-1-methyl-ethyl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-keto-pentanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl Formula: C86H143N21O27S3 MolecularWeight: 1999.37512

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)N)N

InChI

InChI=1S/C86H143N21O27S3/c1-12-46(6)68(106-82(129)63(43-111)104-81(128)61(41-109)103-77(124)58(38-45(4)5)100-80(127)62(42-110)105-83(130)64-22-18-33-107(64)85(132)50(88)23-26-65(89)112)84(131)101-59(39-49-19-14-13-15-20-49)78(125)96-53(25-28-67(114)115)72(119)91-47(7)69(116)93-54(29-34-135-9)74(121)94-51(21-16-17-32-87)73(120)97-55(30-35-136-10)75(122)95-52(24-27-66(90)113)71(118)92-48(8)70(117)102-60(40-108)79(126)99-57(37-44(2)3)76(123)98-56(86(133)134)31-36-137-11/h13-15,19-20,44-48,50-64,68,108-111H,12,16-18,21-43,87-88H2,1-11H3,(H2,89,112)(H2,90,113)(H,91,119)(H,92,118)(H,93,116)(H,94,121)(H,95,122)(H,96,125)(H,97,120)(H,98,123)(H,99,126)(H,100,127)(H,101,131)(H,102,117)(H,103,124)(H,104,128)(H,105,130)(H,106,129)(H,114,115)(H,133,134)/t46-,47-,48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,68-/m0/s1