(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

C30H33FN2O2S — CID 100509013

IUPAC(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33FN2O2S/c1-22-15-17-26(18-16-22)36-21-29(34)33(20-24-11-5-8-14-27(24)31)28(19-23-9-3-2-4-10-23)30(35)32-25-12-6-7-13-25/h2-5,8-11,14-18,25,28H,6-7,12-13,19-21H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyCTANGSGPCXQQKE-MUUNZHRXSA-N
MW504.67 g/mol
LogP5.93
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (PubChem CID 100509013) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
PubChem CID100509013
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC Name(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33FN2O2S/c1-22-15-17-26(18-16-22)36-21-29(34)33(20-24-11-5-8-14-27(24)31)28(19-23-9-3-2-4-10-23)30(35)32-25-12-6-7-13-25/h2-5,8-11,14-18,25,28H,6-7,12-13,19-21H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyCTANGSGPCXQQKE-MUUNZHRXSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100606487
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248516
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504259
(2S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100511702
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133247479
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513274
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100509074
(2S)-N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513743
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439
N-cyclohexyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252456

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide (CID 100509013) is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is Cc1ccc(SCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The InChIKey is CTANGSGPCXQQKE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c1-22-15-17-26(18-16-22)36-21-29(34)33(20-24-11-5-8-14-27(24)31)28(19-23-9-3-2-4-10-23)30(35)32-25-12-6-7-13-25/h2-5,8-11,14-18,25,28H,6-7,12-13,19-21H2,1H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide has a molecular weight of 504.67 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).