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

C37H45F5N4O4 — CID 176905879

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

(3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid (PubChem CID 176905879) has the molecular formula C37H45F5N4O4 and a molecular weight of 704.78 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid
• PubChem CID: 176905879
• Molecular Formula: C37H45F5N4O4
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.34
• IUPAC Name: (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid
• SMILES: Cc1cc(-c2c(C)cc(N(C)C)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C37H45F5N4O4/c1-20(2)13-29(46-19-24(9-12-45-10-8-11-45)27(17-30(46)47)37(40,41)42)36(50)43-28(18-31(48)49)33-34(38)23(5)16-26(35(33)39)32-21(3)14-25(44(6)7)15-22(32)4/h14-17,19-20,28-29H,8-13,18H2,1-7H3,(H,43,50)(H,48,49)/t28-,29-/m0/s1
• InChIKey: YPUBXBRYXFUDBF-VMPREFPWSA-N
• XLogP: 6.97
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid (CID 176905879) is (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid is Cc1cc(-c2c(C)cc(N(C)C)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC3)c(C(F)(F)F)cc2=O)c1F.

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

The InChIKey is YPUBXBRYXFUDBF-VMPREFPWSA-N. The full InChI is InChI=1S/C37H45F5N4O4/c1-20(2)13-29(46-19-24(9-12-45-10-8-11-45)27(17-30(46)47)37(40,41)42)36(50)43-28(18-31(48)49)33-34(38)23(5)16-26(35(33)39)32-21(3)14-25(44(6)7)15-22(32)4/h14-17,19-20,28-29H,8-13,18H2,1-7H3,(H,43,50)(H,48,49)/t28-,29-/m0/s1.

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

(3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid has a molecular weight of 704.78 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-[4-(dimethylamino)-2,6-dimethylphenyl]-2,6-difluoro-5-methylphenyl]propanoic acid is sourced from PubChem (CID 176905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).