(7S,10S,13S,16R,19S,22S)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-22-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-13-[3-[bis(azanyl)methylideneamino]propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexakis(oxidanylidene)-16-(phenylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide

Systemtic Name: (7S,10S,13S,16R,19S,22S)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-22-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-13-[3-[bis(azanyl)methylideneamino]propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexakis(oxidanylidene)-16-(phenylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Openeye Name: (7S,10S,13S,16R,19S,22S)-22-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-13-(3-guanidinopropyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide CAS Name: (7S,10S,13S,16R,19S,22S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-22-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-16-(phenylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide IUPAC Name: (7S,10S,13S,16R,19S,22S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-22-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Traditional Name: (7S,10S,13S,16R,19S,22S)-22-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-16-benzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-13-(3-guanidinopropyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaketo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carboxamide Formula: C55H72N16O11 MolecularWeight: 1133.26078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C1CCCCNOC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5)NC(=O)C(CC6=CC=CC=C6)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CCCCNOC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5)NC(=O)[C@@H](CC6=CC=CC=C6)N)O

InChI

InChI=1S/C55H72N16O11/c1-31(72)46(47(57)74)71-50(77)39-19-10-11-22-64-82-45(73)27-44(67-48(75)37(56)23-32-13-4-2-5-14-32)54(81)70-43(26-35-29-60-30-63-35)53(80)68-41(24-33-15-6-3-7-16-33)51(78)66-40(20-12-21-61-55(58)59)49(76)69-42(52(79)65-39)25-34-28-62-38-18-9-8-17-36(34)38/h2-9,13-18,28-31,37,39-44,46,62,64,72H,10-12,19-27,56H2,1H3,(H2,57,74)(H,60,63)(H,65,79)(H,66,78)(H,67,75)(H,68,80)(H,69,76)(H,70,81)(H,71,77)(H4,58,59,61)/t31-,37-,39+,40+,41-,42+,43+,44+,46+/m1/s1