2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H37ClN2O3S — CID 133177573

IUPAC2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37ClN2O3S/c1-38-29-18-14-26(15-19-29)22-39-23-31(36)35(21-25-12-16-27(33)17-13-25)30(20-24-8-4-2-5-9-24)32(37)34-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28,30H,3,6-7,10-11,20-23H2,1H3,(H,34,37)
InChIKeyAYAWBZXGJUMDBK-UHFFFAOYSA-N
MW565.18 g/mol
LogP6.67
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177573) has the molecular formula C32H37ClN2O3S and a molecular weight of 565.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177573
Molecular FormulaC32H37ClN2O3S
Molecular Weight565.18 g/mol
Exact Mass564.22
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H37ClN2O3S/c1-38-29-18-14-26(15-19-29)22-39-23-31(36)35(21-25-12-16-27(33)17-13-25)30(20-24-8-4-2-5-9-24)32(37)34-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28,30H,3,6-7,10-11,20-23H2,1H3,(H,34,37)
InChIKeyAYAWBZXGJUMDBK-UHFFFAOYSA-N
XLogP6.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.18
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100649994
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100650006
(2S)-2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590688
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100501504
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507743
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
(2R)-2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600872
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504348
(2S)-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100605718
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177573) is 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1ccc(CSCC(=O)N(Cc2ccc(Cl)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is AYAWBZXGJUMDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O3S/c1-38-29-18-14-26(15-19-29)22-39-23-31(36)35(21-25-12-16-27(33)17-13-25)30(20-24-8-4-2-5-9-24)32(37)34-28-10-6-3-7-11-28/h2,4-5,8-9,12-19,28,30H,3,6-7,10-11,20-23H2,1H3,(H,34,37).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 565.18 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).