(2S)-6-azanyl-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2R)-3-azanyl-2-[2-[2-[(8S,11R,14S,17S)-14-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-6-azanyl-2-[[(2R)-3-azanyl-2-[2-[2-[(8S,11R,14S,17S)-14-(4-azanylbutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]ethanoylamino]propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-3-amino-2-[[2-[2-[(8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-17-isopropyl-4-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanyl-propanoyl]amino]hexanamide CAS Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-3-amino-2-[[2-[2-[(8S,11R,14S,17S)-14-(4-aminobutyl)-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-5-(phenylmethyl)-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxohexyl]amino]-3-mercapto-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-3-amino-2-[[2-[2-[(8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-4-methyl-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-3-amino-2-[[2-[2-[(8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-(4-hydroxybenzyl)-11-(1H-indol-3-ylmethyl)-17-isopropyl-3,6,9,12,15,18-hexaketo-4-methyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylthio]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-mercapto-propanoyl]amino]hexanamide Formula: C65H96N16O12S2 MolecularWeight: 1357.68774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)NC(CN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)N

Isomeric SMILES

CC(C)[C@H]1C(=O)NC(C(=O)N(C(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)C)CCSCC(=O)N[C@H](CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N

InChI

InChI=1S/C65H96N16O12S2/c1-38(2)55-64(92)76-48(26-30-95-37-54(83)72-51(34-69)61(89)75-46(20-10-13-28-67)57(85)79-52(36-94)62(90)73-45(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-49(31-40-22-24-42(82)25-23-40)59(87)77-50(33-41-35-71-44-18-8-7-17-43(41)44)60(88)74-47(58(86)80-55)21-11-14-29-68/h4-8,15-18,22-25,35,38,45-53,55,71,82,94H,9-14,19-21,26-34,36-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,88)(H,75,89)(H,76,92)(H,77,87)(H,78,91)(H,79,85)(H,80,86)/t45-,46-,47-,48?,49-,50+,51+,52-,53?,55-/m0/s1