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

C30H30FN3O4S — CID 87419420

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30FN3O4S/c31-27(29(36)37)18-32-28(35)23-8-6-20(7-9-23)19-34(30(38)33-24-12-16-26(39)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,27,39H,1-3,5,18-19H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyWEDFSHSYOZRYLE-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.32
Rot. Bonds9

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 87419420) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID87419420
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESO=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H30FN3O4S/c31-27(29(36)37)18-32-28(35)23-8-6-20(7-9-23)19-34(30(38)33-24-12-16-26(39)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,27,39H,1-3,5,18-19H2,(H,32,35)(H,33,38)(H,36,37)
InChIKeyWEDFSHSYOZRYLE-UHFFFAOYSA-N
XLogP6.32
TPSA98.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 87419420) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is O=C(NCC(F)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(S)cc2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is WEDFSHSYOZRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c31-27(29(36)37)18-32-28(35)23-8-6-20(7-9-23)19-34(30(38)33-24-12-16-26(39)17-13-24)25-14-10-22(11-15-25)21-4-2-1-3-5-21/h4,6-17,27,39H,1-3,5,18-19H2,(H,32,35)(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 547.65 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 87419420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).