31-acetamido-7-[3-[bis(azanyl)methylideneamino]propyl]-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonakis(oxidanylidene)-10,16-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide

Systemtic Name: 31-acetamido-7-[3-[bis(azanyl)methylideneamino]propyl]-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonakis(oxidanylidene)-10,16-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide Openeye Name: 31-acetamido-7-(3-guanidinopropyl)-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-10,16-diisopropyl-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide CAS Name: 31-acetamido-7-[3-(diaminomethylideneamino)propyl]-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-10,16-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide IUPAC Name: 31-acetamido-7-[3-(diaminomethylideneamino)propyl]-25-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-28-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-10,16-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide Traditional Name: 31-acetamido-7-(3-guanidinopropyl)-19-(4-hydroxybenzyl)-28-(1H-imidazol-5-ylmethyl)-10,16-diisopropyl-6,9,12,15,18,21,24,27,30-nonaketo-25-methylol-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxamide Formula: C46H70N16O13S2 MolecularWeight: 1119.2774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)C)CC2=CC=C(C=C2)O)CO)CC3=CN=CN3)NC(=O)C)C(=O)N)CCCN=C(N)N

Isomeric SMILES

CC(C)C1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)C)CC2=CC=C(C=C2)O)CO)CC3=CN=CN3)NC(=O)C)C(=O)N)CCCN=C(N)N

InChI

InChI=1S/C46H70N16O13S2/c1-22(2)36-44(74)53-17-35(67)61-37(23(3)4)45(75)57-28(7-6-12-51-46(48)49)40(70)60-32(38(47)68)19-76-77-20-33(55-24(5)64)43(73)58-30(14-26-15-50-21-54-26)41(71)59-31(18-63)39(69)52-16-34(66)56-29(42(72)62-36)13-25-8-10-27(65)11-9-25/h8-11,15,21-23,28-33,36-37,63,65H,6-7,12-14,16-20H2,1-5H3,(H2,47,68)(H,50,54)(H,52,69)(H,53,74)(H,55,64)(H,56,66)(H,57,75)(H,58,73)(H,59,71)(H,60,70)(H,61,67)(H,62,72)(H4,48,49,51)