3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C31H34FN3O4S — CID 20585041

IUPAC3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H34FN3O4S/c1-40-27-9-5-8-25(18-27)34-31(39)35(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)33-19-28(32)30(37)38/h5,8-18,22,28H,2-4,6-7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyYMWQLNLHSNVTPM-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.85
Rot. Bonds10

About 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20585041) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20585041
Molecular FormulaC31H34FN3O4S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Name3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C31H34FN3O4S/c1-40-27-9-5-8-25(18-27)34-31(39)35(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)33-19-28(32)30(37)38/h5,8-18,22,28H,2-4,6-7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyYMWQLNLHSNVTPM-UHFFFAOYSA-N
XLogP6.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20585041) is 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CSc1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is YMWQLNLHSNVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-40-27-9-5-8-25(18-27)34-31(39)35(26-16-14-23(15-17-26)22-6-3-2-4-7-22)20-21-10-12-24(13-11-21)29(36)33-19-28(32)30(37)38/h5,8-18,22,28H,2-4,6-7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 563.70 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20585041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).