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

C33H38F3N5O5 — CID 176789895

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

(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid (PubChem CID 176789895) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid
• PubChem CID: 176789895
• Molecular Formula: C33H38F3N5O5
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.28
• IUPAC Name: (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid
• SMILES: Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2nonc12
• InChI: InChI=1S/C33H38F3N5O5/c1-18(2)12-27(41-17-21(10-11-40(5)6)24(15-28(41)42)33(34,35)36)32(45)37-25(16-29(43)44)22-13-23(31-26(14-22)38-46-39-31)30-19(3)8-7-9-20(30)4/h7-9,13-15,17-18,25,27H,10-12,16H2,1-6H3,(H,37,45)(H,43,44)/t25-,27+/m1/s1
• InChIKey: JFWBQONXNFFFPW-VPUSJEBWSA-N
• XLogP: 5.71
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid (CID 176789895) is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid.

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

The canonical SMILES for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)cc2nonc12.

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

The InChIKey is JFWBQONXNFFFPW-VPUSJEBWSA-N. The full InChI is InChI=1S/C33H38F3N5O5/c1-18(2)12-27(41-17-21(10-11-40(5)6)24(15-28(41)42)33(34,35)36)32(45)37-25(16-29(43)44)22-13-23(31-26(14-22)38-46-39-31)30-19(3)8-7-9-20(30)4/h7-9,13-15,17-18,25,27H,10-12,16H2,1-6H3,(H,37,45)(H,43,44)/t25-,27+/m1/s1.

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

(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid has a molecular weight of 641.69 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-(2,6-dimethylphenyl)-2,1,3-benzoxadiazol-6-yl]propanoic acid is sourced from PubChem (CID 176789895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).