(2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexyl-butanoyl]amino]-8-[3-[bis(azanyl)methylideneamino]propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide

Systemtic Name: (2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexyl-butanoyl]amino]-8-[3-[bis(azanyl)methylideneamino]propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide Openeye Name: (2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexyl-butanoyl]amino]-5-benzyl-8-(3-guanidinopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptaoxo-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide CAS Name: (2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexyl-1-oxobutyl]amino]-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptaoxo-5-(phenylmethyl)-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide IUPAC Name: (2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexylbutanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptaoxo-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide Traditional Name: (2S,5R,8S,11S,19S,27S)-27-[[(2S)-2-acetamido-4-cyclohexyl-butanoyl]amino]-5-benzyl-8-(3-guanidinopropyl)-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,25,28-heptaketo-1,4,7,10,13,18,24-heptazacyclooctacosane-19-carboxamide Formula: C58H82N16O10 MolecularWeight: 1163.37288

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CCC1CCCCC1)C(=O)NC2CC(=O)NCCCCC(NC(=O)CCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

Isomeric SMILES

CC(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H]2CC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

InChI

InChI=1S/C58H82N16O10/c1-35(75)68-44(24-23-36-14-4-2-5-15-36)54(81)74-48-31-50(77)63-25-11-10-20-42(51(59)78)69-49(76)22-13-26-64-52(79)46(29-38-32-66-41-19-9-8-18-40(38)41)72-53(80)43(21-12-27-65-58(60)61)70-55(82)45(28-37-16-6-3-7-17-37)71-56(83)47(73-57(48)84)30-39-33-62-34-67-39/h3,6-9,16-19,32-34,36,42-48,66H,2,4-5,10-15,20-31H2,1H3,(H2,59,78)(H,62,67)(H,63,77)(H,64,79)(H,68,75)(H,69,76)(H,70,82)(H,71,83)(H,72,80)(H,73,84)(H,74,81)(H4,60,61,65)/t42-,43-,44-,45+,46-,47-,48-/m0/s1