N-Carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine
[CAS# 132910-41-9]

Identification

• Name: N-Carboxymethyl)-N-(2-(bis(carboxymethyl)amino)ethyl)-3-(4-(N'-(2-((3,7,12-trihydroxycholan-24-oyl)amino)ethyl)(thioureido)phenyl)alanine
• Synonyms: (2S)-2-[2-(Bis(Carboxymethyl)Amino)Ethyl-(Carboxymethyl)Amino]-3-[4-[[[2-[[(4R)-1-Oxo-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentyl]Amino]Ethylamino]-Thioxomethyl]Amino]Phenyl]Propanoic Acid Dihydrochloride; (2S)-2-[2-(Bis(Carboxymethyl)Amino)Ethyl-(Carboxymethyl)Amino]-3-[4-[2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethylthiocarbamoylamino]Phenyl]Propionic Acid Dihydrochloride; Cbatpaa
• Molecular Formula: C₄₄H₆₉Cl₂N₅O₁₂S
• Molecular Weight: 963.02
• CAS Registry Number: 132910-41-9
• SMILES: [C@]34(C(C1C([C@@]2([C@H](C[C@H]1O)C[C@H](O)CC2)C)C[C@@H]3O)CC[C@@H]4[C@@H](CCC(=O)NCCNC(=S)NC5=CC=C(C=C5)C[C@H](N(CCN(CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O)C)C.[H+].[H+].[Cl-].[Cl-]
• InChI: 1S/C44H67N5O12S.2ClH/c1-25(30-9-10-31-40-32(21-35(52)44(30,31)3)43(2)13-12-29(50)19-27(43)20-34(40)51)4-11-36(53)45-14-15-46-42(62)47-28-7-5-26(6-8-28)18-33(41(60)61)49(24-39(58)59)17-16-48(22-37(54)55)23-38(56)57;;/h5-8,25,27,29-35,40,50-52H,4,9-24H2,1-3H3,(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,46,47,62);2*1H/t25-,27+,29-,30-,31?,32?,33+,34-,35+,40?,43+,44-;;/m1../s1
• InChIKey: AXZSESFQAWXJCB-KANJYBDXSA-N