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

C32H39ClF3N3O4S — CID 157446679

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

(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane (PubChem CID 157446679) has the molecular formula C32H39ClF3N3O4S and a molecular weight of 654.20 g/mol. Its IUPAC name is (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
• PubChem CID: 157446679
• Molecular Formula: C32H39ClF3N3O4S
• Molecular Weight: 654.20 g/mol
• Exact Mass: 653.23
• IUPAC Name: (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane
• SMILES: Cc1cc(F)cc(C)c1-c1cc(Cl)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1.S
• InChI: InChI=1S/C32H37ClF3N3O4.H2S/c1-17(2)9-27(39-16-20(7-8-38(5)6)12-25(35)32(39)43)31(42)37-26(15-28(40)41)23-13-21(14-24(33)30(23)36)29-18(3)10-22(34)11-19(29)4;/h10-14,16-17,26-27H,7-9,15H2,1-6H3,(H,37,42)(H,40,41);1H2/t26-,27?;/m0./s1
• InChIKey: BSHPNHMEOKTCJW-DDXKXVGSSA-N
• XLogP: 6.34
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.20
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane (CID 157446679) is (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane.

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

The canonical SMILES for (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane is Cc1cc(F)cc(C)c1-c1cc(Cl)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1.S.

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

The InChIKey is BSHPNHMEOKTCJW-DDXKXVGSSA-N. The full InChI is InChI=1S/C32H37ClF3N3O4.H2S/c1-17(2)9-27(39-16-20(7-8-38(5)6)12-25(35)32(39)43)31(42)37-26(15-28(40)41)23-13-21(14-24(33)30(23)36)29-18(3)10-22(34)11-19(29)4;/h10-14,16-17,26-27H,7-9,15H2,1-6H3,(H,37,42)(H,40,41);1H2/t26-,27?;/m0./s1.

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

(3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane has a molecular weight of 654.20 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-chloro-2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)phenyl]-3-[[2-[5-[2-(dimethylamino)ethyl]-3-fluoro-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid;sulfane is sourced from PubChem (CID 157446679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).