N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H35FN2O2S — CID 133247479

IUPACN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35FN2O2S/c1-23-15-17-25(18-16-23)20-34(30(35)22-37-21-26-11-5-8-14-28(26)32)29(19-24-9-3-2-4-10-24)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36)
InChIKeyZWPUCANTXBBOTD-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.07
Rot. Bonds11

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

N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133247479) has the molecular formula C31H35FN2O2S and a molecular weight of 518.70 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133247479
Molecular FormulaC31H35FN2O2S
Molecular Weight518.70 g/mol
Exact Mass518.24
IUPAC NameN-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CSCc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H35FN2O2S/c1-23-15-17-25(18-16-23)20-34(30(35)22-37-21-26-11-5-8-14-28(26)32)29(19-24-9-3-2-4-10-24)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36)
InChIKeyZWPUCANTXBBOTD-UHFFFAOYSA-N
XLogP6.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513274
(2S)-N-cyclohexyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548638
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100509074
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264365
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176594
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513963
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133254105
(2R)-2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571629
(2S)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522993
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253141

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133247479) is N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CSCc2ccccc2F)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is ZWPUCANTXBBOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O2S/c1-23-15-17-25(18-16-23)20-34(30(35)22-37-21-26-11-5-8-14-28(26)32)29(19-24-9-3-2-4-10-24)31(36)33-27-12-6-7-13-27/h2-5,8-11,14-18,27,29H,6-7,12-13,19-22H2,1H3,(H,33,36).
What are the key properties of N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 518.70 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133247479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).