(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid

C54H33ClF9N5O8 — CID 146614486

About (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid

(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146614486) has the molecular formula C54H33ClF9N5O8 and a molecular weight of 1086.32 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146614486
• Molecular Formula: C54H33ClF9N5O8
• Molecular Weight: 1086.32 g/mol
• Exact Mass: 1085.19
• IUPAC Name: (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
• SMILES: COc1cc(F)c(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(-c3cnc4c(-c5ccc(C#N)cc5Cl)ccc(C[C@H](NC(=O)c5c(F)cccc5OC(F)F)C(=O)O)c4c3)cc2F)C(=O)O)c2cccnc12
• InChI: InChI=1S/C54H33ClF9N5O8/c1-76-44-21-38(57)35(54(62,63)64)20-34(44)32-12-8-25(29-4-3-13-66-47(29)32)18-41(51(72)73)68-49(70)45-39(58)16-27(17-40(45)59)28-15-33-26(9-11-31(48(33)67-23-28)30-10-7-24(22-65)14-36(30)55)19-42(52(74)75)69-50(71)46-37(56)5-2-6-43(46)77-53(60)61/h2-17,20-21,23,41-42,53H,18-19H2,1H3,(H,68,70)(H,69,71)(H,72,73)(H,74,75)/t41-,42-/m0/s1
• InChIKey: IBCZBKWPVKSFMN-COCZKOEFSA-N
• XLogP: 11.35
• TPSA: 200.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.32
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146614486) is (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is COc1cc(F)c(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cc(-c3cnc4c(-c5ccc(C#N)cc5Cl)ccc(C[C@H](NC(=O)c5c(F)cccc5OC(F)F)C(=O)O)c4c3)cc2F)C(=O)O)c2cccnc12.

What is the InChIKey of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

The InChIKey is IBCZBKWPVKSFMN-COCZKOEFSA-N. The full InChI is InChI=1S/C54H33ClF9N5O8/c1-76-44-21-38(57)35(54(62,63)64)20-34(44)32-12-8-25(29-4-3-13-66-47(29)32)18-41(51(72)73)68-49(70)45-39(58)16-27(17-40(45)59)28-15-33-26(9-11-31(48(33)67-23-28)30-10-7-24(22-65)14-36(30)55)19-42(52(74)75)69-50(71)46-37(56)5-2-6-43(46)77-53(60)61/h2-17,20-21,23,41-42,53H,18-19H2,1H3,(H,68,70)(H,69,71)(H,72,73)(H,74,75)/t41-,42-/m0/s1.

What are the key properties of (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?

(2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 1086.32 g/mol, XLogP of 11.35, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[5-[(2S)-2-carboxy-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]ethyl]-8-(2-chloro-4-cyanophenyl)quinolin-3-yl]-2,6-difluorobenzoyl]amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).