(3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-[3-[bis(azanyl)methylideneamino]propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide

Systemtic Name: (3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-[3-[bis(azanyl)methylideneamino]propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide Openeye Name: (3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptaoxo-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide CAS Name: (3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-1-oxohexyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptaoxo-9-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide IUPAC Name: (3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptaoxo-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide Traditional Name: (3R,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,25-heptaketo-1,4,7,10,13,18,24-heptazacyclononacosane-23-carboxamide Formula: C55H78N16O10 MolecularWeight: 1123.30902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)CCCCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C

InChI

InChI=1S/C55H78N16O10/c1-3-4-18-40(65-33(2)72)50(77)71-45-29-47(74)60-23-12-10-20-39(48(56)75)66-46(73)22-11-13-24-61-49(76)43(27-35-30-63-38-19-9-8-17-37(35)38)69-51(78)41(21-14-25-62-55(57)58)67-52(79)42(26-34-15-6-5-7-16-34)68-53(80)44(70-54(45)81)28-36-31-59-32-64-36/h5-9,15-17,19,30-32,39-45,63H,3-4,10-14,18,20-29H2,1-2H3,(H2,56,75)(H,59,64)(H,60,74)(H,61,76)(H,65,72)(H,66,73)(H,67,79)(H,68,80)(H,69,78)(H,70,81)(H,71,77)(H4,57,58,62)/t39-,40-,41-,42+,43+,44-,45-/m0/s1