(2S)-1-[[(2S,5S,8S,11S,14S,17Z,20S)-20-azanyl-11-(2-azanyl-2-oxidanylidene-ethyl)-8-(3-azanyl-3-oxidanylidene-propyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohenicos-17-en-14-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,11S,14S,17Z,20S)-20-azanyl-11-(2-azanyl-2-oxidanylidene-ethyl)-8-(3-azanyl-3-oxidanylidene-propyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentakis(oxidanylidene)-1,4,7,10,13-pentazacyclohenicos-17-en-14-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,11S,14S,17Z,20S)-20-amino-11-(2-amino-2-oxo-ethyl)-8-(3-amino-3-oxo-propyl)-2-[(4-hydroxyphenyl)methyl]-5-[(1R)-1-methylpropyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-17-ene-14-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[[(2S,5S,8S,11S,14S,17Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacycloheneicos-17-en-14-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,11S,14S,17Z,20S)-20-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2R)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,21-pentaoxo-1,4,7,10,13-pentazacyclohenicos-17-ene-14-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,11S,14S,17Z,20S)-20-amino-11-(2-amino-2-keto-ethyl)-8-(3-amino-3-keto-propyl)-2-(4-hydroxybenzyl)-3,6,9,12,21-pentaketo-5-[(1R)-1-methylpropyl]-1,4,7,10,13-pentazacycloheneicos-17-ene-14-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C46H70N12O12 MolecularWeight: 983.1212

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCC=CCC(C(=O)NC(C(=O)N1)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](CC/C=C\C[C@@H](C(=O)N[C@H](C(=O)N1)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/C46H70N12O12/c1-5-25(4)38-45(69)52-29(17-18-35(48)60)41(65)55-33(22-36(49)61)42(66)53-30(46(70)58-19-9-12-34(58)44(68)56-31(20-24(2)3)40(64)51-23-37(50)62)11-8-6-7-10-28(47)39(63)54-32(43(67)57-38)21-26-13-15-27(59)16-14-26/h6-7,13-16,24-25,28-34,38,59H,5,8-12,17-23,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,69)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,67)/b7-6-/t25-,28+,29+,30+,31+,32+,33+,34+,38+/m1/s1