(4R,7S,10R,13S,16R,19S)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-N-[2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4R,7S,10R,13S,16R,19S)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-N-[2-[[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-10-(3-azanyl-3-oxidanylidene-propyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxo-ethyl)-N-[2-[[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]-10-(3-amino-3-oxo-propyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4R,7S,10R,13S,16R,19S)-19-amino-7-(2-amino-2-keto-ethyl)-N-[2-[[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]amino]-2-keto-ethyl]-10-(3-amino-3-keto-propyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C43H61N15O12S2 MolecularWeight: 1044.16774

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N

Isomeric SMILES

C1[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](CSS1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)N

InChI

InChI=1S/C43H61N15O12S2/c44-25-20-71-72-21-31(38(66)52-19-35(63)53-26(7-4-14-50-43(48)49)37(65)51-18-34(47)62)58-42(70)30(17-33(46)61)57-39(67)27(12-13-32(45)60)54-40(68)29(15-22-5-2-1-3-6-22)56-41(69)28(55-36(25)64)16-23-8-10-24(59)11-9-23/h1-3,5-6,8-11,25-31,59H,4,7,12-21,44H2,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,65)(H,52,66)(H,53,63)(H,54,68)(H,55,64)(H,56,69)(H,57,67)(H,58,70)(H4,48,49,50)/t25-,26+,27-,28-,29+,30+,31+/m1/s1