31-azanyl-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-carboxylic acid

Systemtic Name: 31-azanyl-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-carboxylic acid Openeye Name: 31-amino-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-carboxylic acid CAS Name: 31-amino-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-carboxylic acid IUPAC Name: 31-amino-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-carboxylic acid Traditional Name: 31-amino-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-carboxylic acid Formula: C44H67N15O13S2 MolecularWeight: 1078.22548

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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)N)C(=O)O)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)N)C(=O)O)CCCN=C(N)N

InChI

InChI=1S/C44H67N15O13S2/c1-21(2)34-41(69)51-16-33(63)58-35(22(3)4)42(70)54-27(6-5-11-49-44(46)47)38(66)57-31(43(71)72)19-74-73-18-26(45)36(64)55-29(13-24-14-48-20-52-24)39(67)56-30(17-60)37(65)50-15-32(62)53-28(40(68)59-34)12-23-7-9-25(61)10-8-23/h7-10,14,20-22,26-31,34-35,60-61H,5-6,11-13,15-19,45H2,1-4H3,(H,48,52)(H,50,65)(H,51,69)(H,53,62)(H,54,70)(H,55,64)(H,56,67)(H,57,66)(H,58,63)(H,59,68)(H,71,72)(H4,46,47,49)