(3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-18-[3-[bis(azanyl)methylideneamino]propyl]-25-(4-chlorophenyl)-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide

Systemtic Name: (3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-18-[3-[bis(azanyl)methylideneamino]propyl]-25-(4-chlorophenyl)-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide Openeye Name: (3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-21-benzyl-25-(4-chlorophenyl)-18-(3-guanidinopropyl)-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexaoxo-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide CAS Name: (3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamido-1-oxohexyl]amino]-25-(4-chlorophenyl)-18-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexaoxo-21-(phenylmethyl)-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide IUPAC Name: (3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-21-benzyl-25-(4-chlorophenyl)-18-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexaoxo-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide Traditional Name: (3R,12S,15S,18S,21R,24R,25R)-3-[[(2S)-2-acetamidohexanoyl]amino]-21-benzyl-25-(4-chlorophenyl)-18-(3-guanidinopropyl)-15-(1H-indol-3-ylmethyl)-2,5,14,17,20,23-hexaketo-1,6,13,16,19,22-hexazabicyclo[22.3.0]heptacosane-12-carboxamide Formula: C56H74ClN13O9 MolecularWeight: 1108.72146

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2C(CCN2C1=O)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H]1CC(=O)NCCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]2[C@H](CCN2C1=O)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

InChI

InChI=1S/C56H74ClN13O9/c1-3-4-17-42(64-33(2)71)50(74)69-46-31-47(72)61-26-12-6-9-19-41(49(58)73)65-53(77)45(30-36-32-63-40-18-11-10-16-38(36)40)67-51(75)43(20-13-27-62-56(59)60)66-52(76)44(29-34-14-7-5-8-15-34)68-54(78)48-39(25-28-70(48)55(46)79)35-21-23-37(57)24-22-35/h5,7-8,10-11,14-16,18,21-24,32,39,41-46,48,63H,3-4,6,9,12-13,17,19-20,25-31H2,1-2H3,(H2,58,73)(H,61,72)(H,64,71)(H,65,77)(H,66,76)(H,67,75)(H,68,78)(H,69,74)(H4,59,60,62)/t39-,41+,42+,43+,44-,45+,46-,48-/m1/s1