(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C26H32Cl2N2O3S — CID 100516189

IUPAC(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32Cl2N2O3S/c1-18(26(32)29-21-6-4-3-5-7-21)30(15-19-8-11-22(33-2)12-9-19)25(31)17-34-16-20-10-13-23(27)24(28)14-20/h8-14,18,21H,3-7,15-17H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyKVSYGTLYYOGBLR-SFHVURJKSA-N
MW523.53 g/mol
LogP6.10
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100516189) has the molecular formula C26H32Cl2N2O3S and a molecular weight of 523.53 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID100516189
Molecular FormulaC26H32Cl2N2O3S
Molecular Weight523.53 g/mol
Exact Mass522.15
IUPAC Name(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32Cl2N2O3S/c1-18(26(32)29-21-6-4-3-5-7-21)30(15-19-8-11-22(33-2)12-9-19)25(31)17-34-16-20-10-13-23(27)24(28)14-20/h8-14,18,21H,3-7,15-17H2,1-2H3,(H,29,32)/t18-/m0/s1
InChIKeyKVSYGTLYYOGBLR-SFHVURJKSA-N
XLogP6.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 132617907
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617889
2-[(2-benzylsulfanylacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613407
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132613421
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132622571
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100501872
(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
2-[(2-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 132616083
N-butan-2-yl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132946519
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 100516189) is (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CSCc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is KVSYGTLYYOGBLR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3S/c1-18(26(32)29-21-6-4-3-5-7-21)30(15-19-8-11-22(33-2)12-9-19)25(31)17-34-16-20-10-13-23(27)24(28)14-20/h8-14,18,21H,3-7,15-17H2,1-2H3,(H,29,32)/t18-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 523.53 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100516189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).