(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C27H34Cl2N2O2S — CID 100580711

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C27H34Cl2N2O2S/c1-2-25(27(33)30-22-11-7-4-8-12-22)31(18-21-13-14-23(28)24(29)17-21)26(32)15-16-34-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,17,22,25H,2,4,7-8,11-12,15-16,18-19H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKWSUCURFABLHCC-VWLOTQADSA-N
MW521.55 g/mol
LogP6.87
Rot. Bonds11

About (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100580711) has the molecular formula C27H34Cl2N2O2S and a molecular weight of 521.55 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100580711
Molecular FormulaC27H34Cl2N2O2S
Molecular Weight521.55 g/mol
Exact Mass520.17
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C27H34Cl2N2O2S/c1-2-25(27(33)30-22-11-7-4-8-12-22)31(18-21-13-14-23(28)24(29)17-21)26(32)15-16-34-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,17,22,25H,2,4,7-8,11-12,15-16,18-19H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKWSUCURFABLHCC-VWLOTQADSA-N
XLogP6.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132615006
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132946051
2-[butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132763541
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534017
2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620630
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100581861
2-[3-benzylsulfanylpropanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177803
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576173
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725398
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100580711) is (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is KWSUCURFABLHCC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34Cl2N2O2S/c1-2-25(27(33)30-22-11-7-4-8-12-22)31(18-21-13-14-23(28)24(29)17-21)26(32)15-16-34-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-14,17,22,25H,2,4,7-8,11-12,15-16,18-19H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 521.55 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).