N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide

C29H30Cl2N2O2S — CID 133251592

IUPACN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C29H30Cl2N2O2S/c30-25-16-9-17-26(31)24(25)19-33(28(34)20-36-23-14-5-2-6-15-23)27(18-21-10-3-1-4-11-21)29(35)32-22-12-7-8-13-22/h1-6,9-11,14-17,22,27H,7-8,12-13,18-20H2,(H,32,35)
InChIKeyDVOMJEGMMPKAFK-UHFFFAOYSA-N
MW541.54 g/mol
LogP6.78
Rot. Bonds10

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (PubChem CID 133251592) has the molecular formula C29H30Cl2N2O2S and a molecular weight of 541.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
PubChem CID133251592
Molecular FormulaC29H30Cl2N2O2S
Molecular Weight541.54 g/mol
Exact Mass540.14
IUPAC NameN-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1
InChIInChI=1S/C29H30Cl2N2O2S/c30-25-16-9-17-26(31)24(25)19-33(28(34)20-36-23-14-5-2-6-15-23)27(18-21-10-3-1-4-11-21)29(35)32-22-12-7-8-13-22/h1-6,9-11,14-17,22,27H,7-8,12-13,18-20H2,(H,32,35)
InChIKeyDVOMJEGMMPKAFK-UHFFFAOYSA-N
XLogP6.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538862
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177562
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538663
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542572
(2R)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523683
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100508994
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212588
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100581169
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
(2S)-2-[(4-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633162

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide (CID 133251592) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CSc1ccccc1.
What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
The InChIKey is DVOMJEGMMPKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O2S/c30-25-16-9-17-26(31)24(25)19-33(28(34)20-36-23-14-5-2-6-15-23)27(18-21-10-3-1-4-11-21)29(35)32-22-12-7-8-13-22/h1-6,9-11,14-17,22,27H,7-8,12-13,18-20H2,(H,32,35).
What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide has a molecular weight of 541.54 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).