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

C27H34Cl2N2O2S — CID 100581861

IUPAC(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C27H34Cl2N2O2S/c1-3-25(27(33)30-22-10-5-4-6-11-22)31(16-20-12-13-23(28)24(29)15-20)26(32)18-34-17-21-9-7-8-19(2)14-21/h7-9,12-15,22,25H,3-6,10-11,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyNNELUBXTXSYNKT-VWLOTQADSA-N
MW521.55 g/mol
LogP6.79
Rot. Bonds10

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

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100581861) has the molecular formula C27H34Cl2N2O2S and a molecular weight of 521.55 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100581861
Molecular FormulaC27H34Cl2N2O2S
Molecular Weight521.55 g/mol
Exact Mass520.17
IUPAC Name(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C27H34Cl2N2O2S/c1-3-25(27(33)30-22-10-5-4-6-11-22)31(16-20-12-13-23(28)24(29)15-20)26(32)18-34-17-21-9-7-8-19(2)14-21/h7-9,12-15,22,25H,3-6,10-11,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1
InChIKeyNNELUBXTXSYNKT-VWLOTQADSA-N
XLogP6.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576173
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535841
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100535102
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
N-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132622253
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576234
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617273
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628981

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100581861) is (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is NNELUBXTXSYNKT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34Cl2N2O2S/c1-3-25(27(33)30-22-10-5-4-6-11-22)31(16-20-12-13-23(28)24(29)15-20)26(32)18-34-17-21-9-7-8-19(2)14-21/h7-9,12-15,22,25H,3-6,10-11,16-18H2,1-2H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 521.55 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100581861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).