(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

C67H54F14N8O8 — CID 146615040

About (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid

(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615040) has the molecular formula C67H54F14N8O8 and a molecular weight of 1365.19 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146615040
• Molecular Formula: C67H54F14N8O8
• Molecular Weight: 1365.19 g/mol
• Exact Mass: 1364.38
• IUPAC Name: (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4c(n(C)c3=O)CCC4)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6c(C)n(C)c7ccc(F)cc7c6=O)c6ncccc56)C(=O)O)c(F)c4)C(F)(F)F)ccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C67H54F14N8O8/c1-5-50(65(73,74)75)83-34-25-42(69)54(43(70)26-34)60(91)87-47(64(96)97)23-31-12-17-40(53-56(67(79,80)81)38-8-6-10-48(38)89(4)62(53)93)58-37(31)18-14-33(85-58)15-20-51(66(76,77)78)84-35-27-44(71)55(45(72)28-35)61(92)86-46(63(94)95)22-30-11-16-39(57-36(30)9-7-21-82-57)52-29(2)88(3)49-19-13-32(68)24-41(49)59(52)90/h7,9,11-14,16-19,21,24-28,46-47,50-51,83-84H,5-6,8,10,15,20,22-23H2,1-4H3,(H,86,92)(H,87,91)(H,94,95)(H,96,97)/t46-,47-,50+,51+/m0/s1
• InChIKey: WZKXPTCLJDSEFQ-FZTZALKXSA-N
• XLogP: 12.76
• TPSA: 226.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1365.19
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid (CID 146615040) is (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4c(n(C)c3=O)CCC4)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6c(C)n(C)c7ccc(F)cc7c6=O)c6ncccc56)C(=O)O)c(F)c4)C(F)(F)F)ccc23)C(=O)O)c(F)c1)C(F)(F)F.

What is the InChIKey of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

The InChIKey is WZKXPTCLJDSEFQ-FZTZALKXSA-N. The full InChI is InChI=1S/C67H54F14N8O8/c1-5-50(65(73,74)75)83-34-25-42(69)54(43(70)26-34)60(91)87-47(64(96)97)23-31-12-17-40(53-56(67(79,80)81)38-8-6-10-48(38)89(4)62(53)93)58-37(31)18-14-33(85-58)15-20-51(66(76,77)78)84-35-27-44(71)55(45(72)28-35)61(92)86-46(63(94)95)22-30-11-16-39(57-36(30)9-7-21-82-57)52-29(2)88(3)49-19-13-32(68)24-41(49)59(52)90/h7,9,11-14,16-19,21,24-28,46-47,50-51,83-84H,5-6,8,10,15,20,22-23H2,1-4H3,(H,86,92)(H,87,91)(H,94,95)(H,96,97)/t46-,47-,50+,51+/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid?

(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 1365.19 g/mol, XLogP of 12.76, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).