(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

C35H43F4N3O5S — CID 167131066

IUPAC(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
SMILESCCCC(C(=O)N[C@@H](CC(=O)O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F)N(S)/C=C(CCN1CCC1)\C(=C/C=O)C(F)(F)F
InChIInChI=1S/C35H43F4N3O5S/c1-6-8-29(42(48)20-24(11-15-41-13-7-14-41)27(12-16-43)35(37,38)39)34(46)40-28(19-31(44)45)26-18-25(17-22(3)33(26)36)32-21(2)9-10-30(47-5)23(32)4/h9-10,12,16-18,20,28-29,48H,6-8,11,13-15,19H2,1-5H3,(H,40,46)(H,44,45)/b24-20-,27-12+/t28-,29?/m0/s1
InChIKeySQWYMZYWLOYRPA-PODFJCDTSA-N
MW693.80 g/mol
LogP7.04
Rot. Bonds16

About (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (PubChem CID 167131066) has the molecular formula C35H43F4N3O5S and a molecular weight of 693.80 g/mol. Its IUPAC name is (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
PubChem CID167131066
Molecular FormulaC35H43F4N3O5S
Molecular Weight693.80 g/mol
Exact Mass693.29
IUPAC Name(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
SMILESCCCC(C(=O)N[C@@H](CC(=O)O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F)N(S)/C=C(CCN1CCC1)\C(=C/C=O)C(F)(F)F
InChIInChI=1S/C35H43F4N3O5S/c1-6-8-29(42(48)20-24(11-15-41-13-7-14-41)27(12-16-43)35(37,38)39)34(46)40-28(19-31(44)45)26-18-25(17-22(3)33(26)36)32-21(2)9-10-30(47-5)23(32)4/h9-10,12,16-18,20,28-29,48H,6-8,11,13-15,19H2,1-5H3,(H,40,46)(H,44,45)/b24-20-,27-12+/t28-,29?/m0/s1
InChIKeySQWYMZYWLOYRPA-PODFJCDTSA-N
XLogP7.04
TPSA99.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.80
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (CID 167131066) is (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is CCCC(C(=O)N[C@@H](CC(=O)O)c1cc(-c2c(C)ccc(OC)c2C)cc(C)c1F)N(S)/C=C(CCN1CCC1)\C(=C/C=O)C(F)(F)F.
What is the InChIKey of (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
The InChIKey is SQWYMZYWLOYRPA-PODFJCDTSA-N. The full InChI is InChI=1S/C35H43F4N3O5S/c1-6-8-29(42(48)20-24(11-15-41-13-7-14-41)27(12-16-43)35(37,38)39)34(46)40-28(19-31(44)45)26-18-25(17-22(3)33(26)36)32-21(2)9-10-30(47-5)23(32)4/h9-10,12,16-18,20,28-29,48H,6-8,11,13-15,19H2,1-5H3,(H,40,46)(H,44,45)/b24-20-,27-12+/t28-,29?/m0/s1.
What are the key properties of (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?
(3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid has a molecular weight of 693.80 g/mol, XLogP of 7.04, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-5-oxo-3-(trifluoromethyl)penta-1,3-dienyl]-sulfanylamino]pentanoylamino]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is sourced from PubChem (CID 167131066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).