(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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid

C70H60F14N8O10 — CID 162615956

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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 162615956) has the molecular formula C70H60F14N8O10 and a molecular weight of 1439.27 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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
• PubChem CID: 162615956
• Molecular Formula: C70H60F14N8O10
• Molecular Weight: 1439.27 g/mol
• Exact Mass: 1438.42
• 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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)cc3OC)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6c(C(F)(F)F)c7cc(F)ccc7n(C)c6=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/C70H60F14N8O10/c1-5-54(68(76,77)78)86-38-28-45(72)58(46(73)29-38)63(93)90-50(67(98)99)26-35-8-13-42(56-52(100-3)23-33(24-53(56)101-4)32-92-19-21-102-22-20-92)62-41(35)15-11-37(88-62)12-17-55(69(79,80)81)87-39-30-47(74)59(48(75)31-39)64(94)89-49(66(96)97)25-34-9-14-43(61-40(34)7-6-18-85-61)57-60(70(82,83)84)44-27-36(71)10-16-51(44)91(2)65(57)95/h6-11,13-16,18,23-24,27-31,49-50,54-55,86-87H,5,12,17,19-22,25-26,32H2,1-4H3,(H,89,94)(H,90,93)(H,96,97)(H,98,99)/t49-,50-,54+,55+/m0/s1
• InChIKey: WZLBTRKQAYKRLM-YJVKDJJISA-N
• XLogP: 13.11
• TPSA: 235.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1439.27
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid (CID 162615956) 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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(OC)cc(CN4CCOCC4)cc3OC)c3nc(CC[C@@H](Nc4cc(F)c(C(=O)N[C@@H](Cc5ccc(-c6c(C(F)(F)F)c7cc(F)ccc7n(C)c6=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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid?

The InChIKey is WZLBTRKQAYKRLM-YJVKDJJISA-N. The full InChI is InChI=1S/C70H60F14N8O10/c1-5-54(68(76,77)78)86-38-28-45(72)58(46(73)29-38)63(93)90-50(67(98)99)26-35-8-13-42(56-52(100-3)23-33(24-53(56)101-4)32-92-19-21-102-22-20-92)62-41(35)15-11-37(88-62)12-17-55(69(79,80)81)87-39-30-47(74)59(48(75)31-39)64(94)89-49(66(96)97)25-34-9-14-43(61-40(34)7-6-18-85-61)57-60(70(82,83)84)44-27-36(71)10-16-51(44)91(2)65(57)95/h6-11,13-16,18,23-24,27-31,49-50,54-55,86-87H,5,12,17,19-22,25-26,32H2,1-4H3,(H,89,94)(H,90,93)(H,96,97)(H,98,99)/t49-,50-,54+,55+/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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 1439.27 g/mol, XLogP of 13.11, 24 rotatable bonds, 6 hydrogen bond donors, and 14 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-[2,6-dimethoxy-4-(morpholin-4-ylmethyl)phenyl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 162615956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).