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

C34H39F3N4O4S — CID 176789278

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

(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid (PubChem CID 176789278) has the molecular formula C34H39F3N4O4S and a molecular weight of 656.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid
• PubChem CID: 176789278
• Molecular Formula: C34H39F3N4O4S
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.26
• IUPAC Name: (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-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)c2ncsc2c1
• InChI: InChI=1S/C34H39F3N4O4S/c1-19(2)12-27(41-17-22(10-11-40(5)6)25(15-29(41)42)34(35,36)37)33(45)39-26(16-30(43)44)24-13-23(14-28-32(24)38-18-46-28)31-20(3)8-7-9-21(31)4/h7-9,13-15,17-19,26-27H,10-12,16H2,1-6H3,(H,39,45)(H,43,44)/t26-,27-/m0/s1
• InChIKey: UUJOEBUQWLBSOT-SVBPBHIXSA-N
• XLogP: 6.78
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid (CID 176789278) is (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-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)c2ncsc2c1.

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

The InChIKey is UUJOEBUQWLBSOT-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H39F3N4O4S/c1-19(2)12-27(41-17-22(10-11-40(5)6)25(15-29(41)42)34(35,36)37)33(45)39-26(16-30(43)44)24-13-23(14-28-32(24)38-18-46-28)31-20(3)8-7-9-21(31)4/h7-9,13-15,17-19,26-27H,10-12,16H2,1-6H3,(H,39,45)(H,43,44)/t26-,27-/m0/s1.

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

(3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid has a molecular weight of 656.77 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[6-(2,6-dimethylphenyl)-1,3-benzothiazol-4-yl]propanoic acid is sourced from PubChem (CID 176789278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).