3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C31H32FN3O6S — CID 20584903

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C31H32FN3O6S/c1-42(40,41)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/h5-6,8-18,28H,2-4,7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyMOTBUKKMNVBUBN-UHFFFAOYSA-N
MW593.68 g/mol
LogP5.44
Rot. Bonds10

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584903) has the molecular formula C31H32FN3O6S and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584903
Molecular FormulaC31H32FN3O6S
Molecular Weight593.68 g/mol
Exact Mass593.20
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C31H32FN3O6S/c1-42(40,41)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/h5-6,8-18,28H,2-4,7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyMOTBUKKMNVBUBN-UHFFFAOYSA-N
XLogP5.44
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584903) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is MOTBUKKMNVBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O6S/c1-42(40,41)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/h5-6,8-18,28H,2-4,7,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 593.68 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).