(3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid

C35H40F3N5O4 — CID 176788768

About (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid

(3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid (PubChem CID 176788768) has the molecular formula C35H40F3N5O4 and a molecular weight of 651.73 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid
• PubChem CID: 176788768
• Molecular Formula: C35H40F3N5O4
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.30
• IUPAC Name: (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1nc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2ccncc12
• InChI: InChI=1S/C35H40F3N5O4/c1-20(2)14-29(43-19-24(11-13-42(5)6)26(16-30(43)44)35(36,37)38)34(47)41-28(17-31(45)46)27-15-23-10-12-39-18-25(23)33(40-27)32-21(3)8-7-9-22(32)4/h7-10,12,15-16,18-20,28-29H,11,13-14,17H2,1-6H3,(H,41,47)(H,45,46)/t28-,29+/m0/s1
• InChIKey: WKGFQCXTBQKVHX-URLMMPGGSA-N
• XLogP: 6.12
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid (CID 176788768) is (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid is Cc1cccc(C)c1-c1nc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2ccncc12.

What is the InChIKey of (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid?

The InChIKey is WKGFQCXTBQKVHX-URLMMPGGSA-N. The full InChI is InChI=1S/C35H40F3N5O4/c1-20(2)14-29(43-19-24(11-13-42(5)6)26(16-30(43)44)35(36,37)38)34(47)41-28(17-31(45)46)27-15-23-10-12-39-18-25(23)33(40-27)32-21(3)8-7-9-22(32)4/h7-10,12,15-16,18-20,28-29H,11,13-14,17H2,1-6H3,(H,41,47)(H,45,46)/t28-,29+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid?

(3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid has a molecular weight of 651.73 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[1-(2,6-dimethylphenyl)-2,7-naphthyridin-3-yl]propanoic acid is sourced from PubChem (CID 176788768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).