2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid

C29H32N2O3S — CID 10368241

IUPAC2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2cccc(N(CCc3ccccc3)C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C29H32N2O3S/c32-28(33)20-23-11-7-15-26(19-23)35-27-16-8-14-25(21-27)31(18-17-22-9-3-1-4-10-22)29(34)30-24-12-5-2-6-13-24/h1,3-4,7-11,14-16,19,21,24H,2,5-6,12-13,17-18,20H2,(H,30,34)(H,32,33)
InChIKeyKHALDQUFIHVIMI-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.56
Rot. Bonds9

About 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid

2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10368241) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10368241
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1cccc(Sc2cccc(N(CCc3ccccc3)C(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C29H32N2O3S/c32-28(33)20-23-11-7-15-26(19-23)35-27-16-8-14-25(21-27)31(18-17-22-9-3-1-4-10-22)29(34)30-24-12-5-2-6-13-24/h1,3-4,7-11,14-16,19,21,24H,2,5-6,12-13,17-18,20H2,(H,30,34)(H,32,33)
InChIKeyKHALDQUFIHVIMI-UHFFFAOYSA-N
XLogP6.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-cyclohexyl-1-phenylurea
CID 602977
1-(3-aminopropyl)-3-cyclohexyl-1-phenylurea
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2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10323532
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
(2S)-N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 100608811
N-benzyl-3-[cyclohexyl(cyclohexylcarbamoyl)amino]-N-(2-phenylethyl)propanamide
CID 42699430
4-[N-(cyclopropylcarbamoyl)anilino]butanoic acid
CID 61187931
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
(2R)-N-cyclohexyl-2-[(2-phenylacetyl)-(2-phenylethyl)amino]butanamide
CID 100601484
3-[N-(piperidin-4-ylcarbamoyl)anilino]propanoic acid
CID 61402703
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 10368241) is 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1cccc(Sc2cccc(N(CCc3ccccc3)C(=O)NC3CCCCC3)c2)c1.
What is the InChIKey of 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is KHALDQUFIHVIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c32-28(33)20-23-11-7-15-26(19-23)35-27-16-8-14-25(21-27)31(18-17-22-9-3-1-4-10-22)29(34)30-24-12-5-2-6-13-24/h1,3-4,7-11,14-16,19,21,24H,2,5-6,12-13,17-18,20H2,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 488.65 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10368241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).