(2S)-2-acetamido-N-[(7S,10R,13R)-7-[4-[bis(azanyl)methylideneamino]butyl]-13-(cyclohexylmethyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentakis(oxidanylidene)-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-[(7S,10R,13R)-7-[4-[bis(azanyl)methylideneamino]butyl]-13-(cyclohexylmethyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentakis(oxidanylidene)-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenyl-propanamide Openeye Name: (2S)-2-acetamido-N-[(7S,10R,13R)-13-(cyclohexylmethyl)-7-(4-guanidinobutyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenyl-propanamide CAS Name: (2S)-2-acetamido-N-[(7S,10R,13R)-13-(cyclohexylmethyl)-7-[4-(diaminomethylideneamino)butyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide IUPAC Name: (2S)-2-acetamido-N-[(7S,10R,13R)-13-(cyclohexylmethyl)-7-[4-(diaminomethylideneamino)butyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide Traditional Name: (2S)-2-acetamido-N-[(7S,10R,13R)-13-(cyclohexylmethyl)-7-(4-guanidinobutyl)-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaketo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenyl-propionamide Formula: C46H63N11O7 MolecularWeight: 882.06192

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC=CC=C1)C(=O)NC2CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCCN=C(N)N

Isomeric SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCCN=C(N)N

InChI

InChI=1S/C46H63N11O7/c1-28(58)52-35(23-29-13-4-2-5-14-29)41(60)56-38-27-51-40(59)34(19-10-11-21-49-46(47)48)53-43(62)37(25-31-26-50-33-18-9-8-17-32(31)33)54-42(61)36(24-30-15-6-3-7-16-30)55-44(63)39-20-12-22-57(39)45(38)64/h2,4-5,8-9,13-14,17-18,26,30,34-39,50H,3,6-7,10-12,15-16,19-25,27H2,1H3,(H,51,59)(H,52,58)(H,53,62)(H,54,61)(H,55,63)(H,56,60)(H4,47,48,49)/t34-,35-,36+,37+,38?,39?/m0/s1