(2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

C54H38Cl4F4N4O8 — CID 167070136

About (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

(2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (PubChem CID 167070136) has the molecular formula C54H38Cl4F4N4O8 and a molecular weight of 1088.72 g/mol. Its IUPAC name is (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
• PubChem CID: 167070136
• Molecular Formula: C54H38Cl4F4N4O8
• Molecular Weight: 1088.72 g/mol
• Exact Mass: 1086.14
• IUPAC Name: (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
• SMILES: COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(-c3cc(C)c4c(-c5cc(F)c(F)cc5OC)ccc(C[C@H](NC(=O)c5c(Cl)cccc5Cl)C(=O)O)c4n3)cc2Cl)C(=O)O)c2nccc(C)c12
• InChI: InChI=1S/C54H38Cl4F4N4O8/c1-23-12-13-63-49-25(8-10-28(45(23)49)30-19-36(59)38(61)21-43(30)73-3)17-41(53(69)70)66-52(68)48-34(57)15-27(16-35(48)58)40-14-24(2)46-29(31-20-37(60)39(62)22-44(31)74-4)11-9-26(50(46)64-40)18-42(54(71)72)65-51(67)47-32(55)6-5-7-33(47)56/h5-16,19-22,41-42H,17-18H2,1-4H3,(H,65,67)(H,66,68)(H,69,70)(H,71,72)/t41-,42-/m0/s1
• InChIKey: RZTSOBIAHDEOAD-COCZKOEFSA-N
• XLogP: 12.44
• TPSA: 177.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.72
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (CID 167070136) is (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cc(-c3cc(C)c4c(-c5cc(F)c(F)cc5OC)ccc(C[C@H](NC(=O)c5c(Cl)cccc5Cl)C(=O)O)c4n3)cc2Cl)C(=O)O)c2nccc(C)c12.

What is the InChIKey of (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

The InChIKey is RZTSOBIAHDEOAD-COCZKOEFSA-N. The full InChI is InChI=1S/C54H38Cl4F4N4O8/c1-23-12-13-63-49-25(8-10-28(45(23)49)30-19-36(59)38(61)21-43(30)73-3)17-41(53(69)70)66-52(68)48-34(57)15-27(16-35(48)58)40-14-24(2)46-29(31-20-37(60)39(62)22-44(31)74-4)11-9-26(50(46)64-40)18-42(54(71)72)65-51(67)47-32(55)6-5-7-33(47)56/h5-16,19-22,41-42H,17-18H2,1-4H3,(H,65,67)(H,66,68)(H,69,70)(H,71,72)/t41-,42-/m0/s1.

What are the key properties of (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?

(2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid has a molecular weight of 1088.72 g/mol, XLogP of 12.44, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[8-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-2-yl]-2,6-dichlorobenzoyl]amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is sourced from PubChem (CID 167070136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).