(2S)-2-[[(2R)-1-[[(4R,7S,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-1-[[(4R,7S,13S,16R)-7-(2-azanyl-2-oxidanylidene-ethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2R)-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxo-ethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2R)-1-[[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2R)-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2R)-1-[(4R,7S,13S,16R)-7-(2-amino-2-keto-ethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]prolyl]amino]-5-guanidino-valeric acid Formula: C44H61N11O11S2 MolecularWeight: 984.15224

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)O)CC(=O)N

Isomeric SMILES

CC(C)C1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC(=O)N

InChI

InChI=1S/C44H61N11O11S2/c1-24(2)36-41(63)52-31(22-34(45)57)38(60)53-32(42(64)55-18-7-11-33(55)40(62)50-28(43(65)66)10-6-17-48-44(46)47)23-68-67-19-16-35(58)49-29(21-26-12-14-27(56)15-13-26)37(59)51-30(39(61)54-36)20-25-8-4-3-5-9-25/h3-5,8-9,12-15,24,28-33,36,56H,6-7,10-11,16-23H2,1-2H3,(H2,45,57)(H,49,58)(H,50,62)(H,51,59)(H,52,63)(H,53,60)(H,54,61)(H,65,66)(H4,46,47,48)/t28-,29+,30-,31-,32-,33+,36?/m0/s1