3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-azanylbutyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-17-(1H-imidazol-5-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21-heptakis(oxidanylidene)-20-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide

Systemtic Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-azanylbutyl)-5-[3-[bis(azanyl)methylideneamino]propyl]-17-(1H-imidazol-5-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21-heptakis(oxidanylidene)-20-(phenylmethyl)-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide Openeye Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-20-benzyl-5-(3-guanidinopropyl)-17-(1H-imidazol-5-ylmethyl)-14-isobutyl-3,6,9,12,15,18,21-heptaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide CAS Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-5-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-11-(mercaptomethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-20-(phenylmethyl)-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propanamide IUPAC Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-20-benzyl-5-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanamide Traditional Name: 3-[(2S,5S,8S,11R,14S,17S,20S)-8-(4-aminobutyl)-20-benzyl-5-(3-guanidinopropyl)-17-(1H-imidazol-5-ylmethyl)-14-isobutyl-3,6,9,12,15,18,21-heptaketo-11-(mercaptomethyl)-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propionamide Formula: C41H64N14O8S MolecularWeight: 913.10086

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CS)CCCCN)CCCN=C(N)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CN=CN3

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[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)CS)CCCCN)CCCN=C(N)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CN=CN3

InChI

InChI=1S/C41H64N14O8S/c1-23(2)17-29-37(60)54-31(19-25-20-46-22-48-25)39(62)53-30(18-24-9-4-3-5-10-24)38(61)51-28(13-14-33(43)56)36(59)50-27(12-8-16-47-41(44)45)34(57)49-26(11-6-7-15-42)35(58)55-32(21-64)40(63)52-29/h3-5,9-10,20,22-23,26-32,64H,6-8,11-19,21,42H2,1-2H3,(H2,43,56)(H,46,48)(H,49,57)(H,50,59)(H,51,61)(H,52,63)(H,53,62)(H,54,60)(H,55,58)(H4,44,45,47)/t26-,27-,28-,29-,30-,31-,32-/m0/s1