N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C27H36N2O3S — CID 132615277

IUPACN-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H36N2O3S/c1-19-12-20(2)14-23(13-19)17-33-18-26(30)29(16-22-8-7-11-25(15-22)32-4)21(3)27(31)28-24-9-5-6-10-24/h7-8,11-15,21,24H,5-6,9-10,16-18H2,1-4H3,(H,28,31)
InChIKeyKXQZULNBGFUZMU-UHFFFAOYSA-N
MW468.66 g/mol
LogP5.02
Rot. Bonds10

About N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132615277) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132615277
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC NameN-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C27H36N2O3S/c1-19-12-20(2)14-23(13-19)17-33-18-26(30)29(16-22-8-7-11-25(15-22)32-4)21(3)27(31)28-24-9-5-6-10-24/h7-8,11-15,21,24H,5-6,9-10,16-18H2,1-4H3,(H,28,31)
InChIKeyKXQZULNBGFUZMU-UHFFFAOYSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100588573
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100510689
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100507489
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133198804
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132613586
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132761774

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132615277) is N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CSCc2cc(C)cc(C)c2)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is KXQZULNBGFUZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-19-12-20(2)14-23(13-19)17-33-18-26(30)29(16-22-8-7-11-25(15-22)32-4)21(3)27(31)28-24-9-5-6-10-24/h7-8,11-15,21,24H,5-6,9-10,16-18H2,1-4H3,(H,28,31).
What are the key properties of N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 468.66 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132615277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).