(2S)-1-[[(2S,5S,8S,11R,16R,19S)-16-azanyl-8-(2-azanyl-2-oxidanylidene-ethyl)-5-(3-azanyl-3-oxidanylidene-propyl)-2-[(2S)-butan-2-yl]-19-[(4-hydroxyphenyl)methyl]-3,6,9,17-tetrakis(oxidanylidene)-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloicos-11-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(2S,5S,8S,11R,16R,19S)-16-azanyl-8-(2-azanyl-2-oxidanylidene-ethyl)-5-(3-azanyl-3-oxidanylidene-propyl)-2-[(2S)-butan-2-yl]-19-[(4-hydroxyphenyl)methyl]-3,6,9,17-tetrakis(oxidanylidene)-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloicos-11-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S,5S,8S,11R,16R,19S)-16-amino-8-(2-amino-2-oxo-ethyl)-5-(3-amino-3-oxo-propyl)-19-[(4-hydroxyphenyl)methyl]-2-[(1S)-1-methylpropyl]-3,6,9,17-tetraoxo-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloicosane-11-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[[(2S,5S,8S,11R,16R,19S)-16-amino-8-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-2-[(2S)-butan-2-yl]-19-[(4-hydroxyphenyl)methyl]-3,6,9,17-tetraoxo-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloeicos-11-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S,5S,8S,11R,16R,19S)-16-amino-8-(2-amino-2-oxoethyl)-5-(3-amino-3-oxopropyl)-2-[(2S)-butan-2-yl]-19-[(4-hydroxyphenyl)methyl]-3,6,9,17-tetraoxo-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloicosane-11-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S,5S,8S,11R,16R,19S)-16-amino-8-(2-amino-2-keto-ethyl)-5-(3-amino-3-keto-propyl)-19-(4-hydroxybenzyl)-3,6,9,17-tetraketo-2-[(1S)-1-methylpropyl]-1-oxa-13,14-dithia-4,7,10,18-tetrazacycloeicosane-11-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C43H67N11O12S2 MolecularWeight: 994.18858

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CO1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](CO1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C43H67N11O12S2/c1-5-23(4)36-42(64)50-28(12-13-33(45)56)39(61)51-30(17-34(46)57)40(62)53-31(21-68-67-20-27(44)37(59)49-25(19-66-36)16-24-8-10-26(55)11-9-24)43(65)54-14-6-7-32(54)41(63)52-29(15-22(2)3)38(60)48-18-35(47)58/h8-11,22-23,25,27-32,36,55H,5-7,12-21,44H2,1-4H3,(H2,45,56)(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,64)(H,51,61)(H,52,63)(H,53,62)/t23-,25-,27-,28-,29-,30-,31-,32-,36-/m0/s1