(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C40H43F6N3O5 — CID 176788754

About (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176788754) has the molecular formula C40H43F6N3O5 and a molecular weight of 759.79 g/mol. Its IUPAC name is (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176788754
• Molecular Formula: C40H43F6N3O5
• Molecular Weight: 759.79 g/mol
• Exact Mass: 759.31
• IUPAC Name: (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: CC#Cc1cc(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3C4CCC3COC4)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C40H43F6N3O5/c1-6-7-24-15-30(42)37(38(43)36(24)35-22(4)13-26(41)14-23(35)5)31(17-34(51)52)47-39(53)32(12-21(2)3)49-18-25(29(16-33(49)50)40(44,45)46)10-11-48-27-8-9-28(48)20-54-19-27/h13-16,18,21,27-28,31-32H,8-12,17,19-20H2,1-5H3,(H,47,53)(H,51,52)/t27?,28?,31-,32?/m0/s1
• InChIKey: BZCCAIPCEIMPFJ-JWDZQWKOSA-N
• XLogP: 7.26
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176788754) is (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is CC#Cc1cc(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN3C4CCC3COC4)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

What is the InChIKey of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is BZCCAIPCEIMPFJ-JWDZQWKOSA-N. The full InChI is InChI=1S/C40H43F6N3O5/c1-6-7-24-15-30(42)37(38(43)36(24)35-22(4)13-26(41)14-23(35)5)31(17-34(51)52)47-39(53)32(12-21(2)3)49-18-25(29(16-33(49)50)40(44,45)46)10-11-48-27-8-9-28(48)20-54-19-27/h13-16,18,21,27-28,31-32H,8-12,17,19-20H2,1-5H3,(H,47,53)(H,51,52)/t27?,28?,31-,32?/m0/s1.

What are the key properties of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 759.79 g/mol, XLogP of 7.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-4-methyl-2-[5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176788754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).