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(3S)-3-[2,3-difluoro-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

C32H39F4N3O4S — CID 160701134

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-3-[2,3-difluoro-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
SMILESCc1cc(F)cc(C)c1-c1cc(F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1.S
InChIInChI=1S/C32H37F4N3O4.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(34)30(23)36)29-18(3)10-22(33)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
InChIKeyRQPZTRCZPOBYOB-DDXKXVGSSA-N
MW637.74 g/mol
LogP5.82
Rot. Bonds12

About (3S)-3-[2,3-difluoro-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-[2,3-difluoro-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 160701134) has the molecular formula C32H39F4N3O4S and a molecular weight of 637.74 g/mol. Its IUPAC name is (3S)-3-[2,3-difluoro-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-[2,3-difluoro-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 CID160701134
Molecular FormulaC32H39F4N3O4S
Molecular Weight637.74 g/mol
Exact Mass637.26
IUPAC Name(3S)-3-[2,3-difluoro-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
SMILESCc1cc(F)cc(C)c1-c1cc(F)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCN(C)C)cc(F)c2=O)c1.S
InChIInChI=1S/C32H37F4N3O4.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(34)30(23)36)29-18(3)10-22(33)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
InChIKeyRQPZTRCZPOBYOB-DDXKXVGSSA-N
XLogP5.82
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2,3-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,3-difluoro-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-[2,3-difluoro-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 160701134) is (3S)-3-[2,3-difluoro-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-[2,3-difluoro-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-[2,3-difluoro-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(F)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-[2,3-difluoro-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 RQPZTRCZPOBYOB-DDXKXVGSSA-N. The full InChI is InChI=1S/C32H37F4N3O4.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(34)30(23)36)29-18(3)10-22(33)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-[2,3-difluoro-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-[2,3-difluoro-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 637.74 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,3-difluoro-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 160701134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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