(3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3,9,12-tris[3-[bis(azanyl)methylideneamino]propyl]-6-[(2S)-butan-2-yl]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide

Systemtic Name: (3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3,9,12-tris[3-[bis(azanyl)methylideneamino]propyl]-6-[(2S)-butan-2-yl]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide Openeye Name: (3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3,9,12-tris(3-guanidinopropyl)-16,16,19,19-tetramethyl-6-[(1S)-1-methylpropyl]-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide CAS Name: (3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide IUPAC Name: (3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6-[(2S)-butan-2-yl]-3,9,12-tris[3-(diaminomethylideneamino)propyl]-16,16,19,19-tetramethyl-2,5,8,11,14,22-hexaoxo-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide Traditional Name: (3S,6S,9S,12S,15R,20R,23S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3,9,12-tris(3-guanidinopropyl)-2,5,8,11,14,22-hexaketo-16,16,19,19-tetramethyl-6-[(1S)-1-methylpropyl]-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosane-20-carboxamide Formula: C61H97N21O12S2 MolecularWeight: 1380.68638

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(SSC(C(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)N)(C)C)(C)C)C(=O)N)CCCN=C(N)N

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(SSC([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N)(C)C)(C)C)C(=O)N)CCCN=C(N)N

InChI

InChI=1S/C61H97N21O12S2/c1-7-33(2)45-54(92)78-40(19-13-27-72-59(68)69)56(94)82-28-14-20-42(82)53(91)80-46(48(63)86)60(3,4)95-96-61(5,6)47(55(93)77-38(17-11-25-70-57(64)65)50(88)76-39(51(89)79-45)18-12-26-71-58(66)67)81-52(90)41(30-34-15-9-8-10-16-34)75-44(85)32-73-43(84)31-74-49(87)37(62)29-35-21-23-36(83)24-22-35/h8-10,15-16,21-24,33,37-42,45-47,83H,7,11-14,17-20,25-32,62H2,1-6H3,(H2,63,86)(H,73,84)(H,74,87)(H,75,85)(H,76,88)(H,77,93)(H,78,92)(H,79,89)(H,80,91)(H,81,90)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t33-,37-,38-,39-,40-,41-,42-,45-,46+,47+/m0/s1