(3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexakis(oxidanylidene)-6-propan-2-yl-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide

Systemtic Name: (3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexakis(oxidanylidene)-6-propan-2-yl-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide Openeye Name: (3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6-isopropyl-3-(2-naphthylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide CAS Name: (3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamido-1-oxohexyl]amino]-20-(1H-indol-3-ylmethyl)-3-(2-naphthalenylmethyl)-2,5,8,11,19,22-hexaoxo-6-propan-2-yl-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide IUPAC Name: (3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-6-propan-2-yl-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide Traditional Name: (3R,6S,9S,17S,20S,23R)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6-isopropyl-2,5,8,11,19,22-hexaketo-3-(2-naphthylmethyl)-1,4,7,12,18,21-hexazabicyclo[21.4.0]heptacosane-17-carboxamide Formula: C53H70N10O9 MolecularWeight: 991.1845

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C2CCCCN2C(=O)C(NC(=O)C(NC1=O)C(C)C)CC3=CC4=CC=CC=C4C=C3)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)CC3=CC4=CC=CC=C4C=C3)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

InChI

InChI=1S/C53H70N10O9/c1-5-6-18-40(57-32(4)64)48(67)59-42-29-45(65)55-24-13-11-20-39(47(54)66)58-49(68)41(28-36-30-56-38-19-10-9-17-37(36)38)60-51(70)44-21-12-14-25-63(44)53(72)43(61-52(71)46(31(2)3)62-50(42)69)27-33-22-23-34-15-7-8-16-35(34)26-33/h7-10,15-17,19,22-23,26,30-31,39-44,46,56H,5-6,11-14,18,20-21,24-25,27-29H2,1-4H3,(H2,54,66)(H,55,65)(H,57,64)(H,58,68)(H,59,67)(H,60,70)(H,61,71)(H,62,69)/t39-,40-,41-,42-,43+,44+,46-/m0/s1