(2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]ethanoylamino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]hexanoic acid Formula: C45H69N11O14S MolecularWeight: 1020.15966

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C45H69N11O14S/c1-5-24(4)37(47)43(67)56-38(23(2)3)44(68)50-20-33(57)49-21-34(58)51-31(18-25-19-48-27-11-7-6-10-26(25)27)41(65)52-29(14-16-36(61)62)40(64)55-32(22-71)42(66)53-28(13-15-35(59)60)39(63)54-30(45(69)70)12-8-9-17-46/h6-7,10-11,19,23-24,28-32,37-38,48,71H,5,8-9,12-18,20-22,46-47H2,1-4H3,(H,49,57)(H,50,68)(H,51,58)(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H,56,67)(H,59,60)(H,61,62)(H,69,70)/t24-,28-,29-,30-,31-,32-,37-,38-/m0/s1