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

C35H45ClF3N3O4S — CID 158484905

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

(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane (PubChem CID 158484905) has the molecular formula C35H45ClF3N3O4S and a molecular weight of 696.28 g/mol. Its IUPAC name is (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
• PubChem CID: 158484905
• Molecular Formula: C35H45ClF3N3O4S
• Molecular Weight: 696.28 g/mol
• Exact Mass: 695.28
• IUPAC Name: (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
• SMILES: Cc1cc(-c2c(C)cc(Cl)cc2C)cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1C.S
• InChI: InChI=1S/C35H43ClF3N3O4.H2S/c1-19(2)11-30(42-18-24(9-10-41(7)8)28(16-31(42)43)35(37,38)39)34(46)40-29(17-32(44)45)27-15-25(12-20(3)23(27)6)33-21(4)13-26(36)14-22(33)5;/h12-16,18-19,29-30H,9-11,17H2,1-8H3,(H,40,46)(H,44,45);1H2/t29-,30?;/m0./s1
• InChIKey: HHZAHQXLCHHHJC-VJCBMXGWSA-N
• XLogP: 7.56
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.28
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane (CID 158484905) is (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane.

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

The canonical SMILES for (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane is Cc1cc(-c2c(C)cc(Cl)cc2C)cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c1C.S.

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

The InChIKey is HHZAHQXLCHHHJC-VJCBMXGWSA-N. The full InChI is InChI=1S/C35H43ClF3N3O4.H2S/c1-19(2)11-30(42-18-24(9-10-41(7)8)28(16-31(42)43)35(37,38)39)34(46)40-29(17-32(44)45)27-15-25(12-20(3)23(27)6)33-21(4)13-26(36)14-22(33)5;/h12-16,18-19,29-30H,9-11,17H2,1-8H3,(H,40,46)(H,44,45);1H2/t29-,30?;/m0./s1.

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

(3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane has a molecular weight of 696.28 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(4-chloro-2,6-dimethylphenyl)-2,3-dimethylphenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane is sourced from PubChem (CID 158484905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).