2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-[(2S)-butan-2-yl]-11-(hydroxymethyl)-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine

Systemtic Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[3-[bis(azanyl)methylideneamino]propyl]-14-[(2S)-butan-2-yl]-11-(hydroxymethyl)-17,20-bis(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine Openeye Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-(3-guanidinopropyl)-11-(hydroxymethyl)-17,20-diisobutyl-14-[(1S)-1-methylpropyl]-5-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine CAS Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-11,14-bis(2-methylpropyl)-20-[2-(methylthio)ethyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propyl]guanidine IUPAC Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-17-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-11,14-bis(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine Traditional Name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-8-(3-guanidinopropyl)-17,20-diisobutyl-3,6,9,12,15,18,21-heptaketo-11-methylol-14-[(1S)-1-methylpropyl]-5-[2-(methylthio)ethyl]-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]propyl]guanidine Formula: C38H71N13O8S MolecularWeight: 870.11764

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)CCCN=C(N)N)CCSC)CCCN=C(N)N)CC(C)C)CC(C)C

Isomeric SMILES

CC[C@H](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)CO)CCCN=C(N)N)CCSC)CCCN=C(N)N)CC(C)C)CC(C)C

InChI

InChI=1S/C38H71N13O8S/c1-8-22(6)29-36(59)49-27(18-21(4)5)34(57)48-26(17-20(2)3)33(56)46-23(11-9-14-43-37(39)40)30(53)47-25(13-16-60-7)32(55)45-24(12-10-15-44-38(41)42)31(54)50-28(19-52)35(58)51-29/h20-29,52H,8-19H2,1-7H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,59)(H,50,54)(H,51,58)(H4,39,40,43)(H4,41,42,44)/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1