(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C40H46F5N3O4 — CID 176789602

About (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789602) has the molecular formula C40H46F5N3O4 and a molecular weight of 727.82 g/mol. Its IUPAC name is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789602
• Molecular Formula: C40H46F5N3O4
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.34
• IUPAC Name: (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cccc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C(C)C)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C40H46F5N3O4/c1-8-10-27-18-28(35-24(6)11-9-12-25(35)7)38(42)36(37(27)41)31(20-34(50)51)46-39(52)32(17-22(2)3)48-21-29(30(19-33(48)49)40(43,44)45)26-13-15-47(16-14-26)23(4)5/h9,11-12,18-19,21-23,26,31-32H,13-17,20H2,1-7H3,(H,46,52)(H,50,51)/t31-,32-/m0/s1
• InChIKey: MKBYADMSEWJWIQ-ACHIHNKUSA-N
• XLogP: 8.31
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789602) is (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is CC#Cc1cc(-c2c(C)cccc2C)c(F)c([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C(C)C)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is MKBYADMSEWJWIQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H46F5N3O4/c1-8-10-27-18-28(35-24(6)11-9-12-25(35)7)38(42)36(37(27)41)31(20-34(50)51)46-39(52)32(17-22(2)3)48-21-29(30(19-33(48)49)40(43,44)45)26-13-15-47(16-14-26)23(4)5/h9,11-12,18-19,21-23,26,31-32H,13-17,20H2,1-7H3,(H,46,52)(H,50,51)/t31-,32-/m0/s1.

What are the key properties of (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 727.82 g/mol, XLogP of 8.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[2-oxo-5-(1-propan-2-ylpiperidin-4-yl)-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).