(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H36Cl2N2O2S — CID 100662458

IUPAC(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C32H36Cl2N2O2S/c33-28-17-10-18-29(34)27(28)22-36(31(37)19-20-39-23-25-13-6-2-7-14-25)30(21-24-11-4-1-5-12-24)32(38)35-26-15-8-3-9-16-26/h1-2,4-7,10-14,17-18,26,30H,3,8-9,15-16,19-23H2,(H,35,38)/t30-/m1/s1
InChIKeyZWELRRDKONECRB-SSEXGKCCSA-N
MW583.63 g/mol
LogP7.71
Rot. Bonds12

About (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100662458) has the molecular formula C32H36Cl2N2O2S and a molecular weight of 583.63 g/mol. Its IUPAC name is (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100662458
Molecular FormulaC32H36Cl2N2O2S
Molecular Weight583.63 g/mol
Exact Mass582.19
IUPAC Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1
InChIInChI=1S/C32H36Cl2N2O2S/c33-28-17-10-18-29(34)27(28)22-36(31(37)19-20-39-23-25-13-6-2-7-14-25)30(21-24-11-4-1-5-12-24)32(38)35-26-15-8-3-9-16-26/h1-2,4-7,10-14,17-18,26,30H,3,8-9,15-16,19-23H2,(H,35,38)/t30-/m1/s1
InChIKeyZWELRRDKONECRB-SSEXGKCCSA-N
XLogP7.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 57.71
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-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
2-[3-benzylsulfanylpropanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177803
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538862
(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
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212588
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100657257
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133212553
2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260230
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133212586

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100662458) is (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is ZWELRRDKONECRB-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36Cl2N2O2S/c33-28-17-10-18-29(34)27(28)22-36(31(37)19-20-39-23-25-13-6-2-7-14-25)30(21-24-11-4-1-5-12-24)32(38)35-26-15-8-3-9-16-26/h1-2,4-7,10-14,17-18,26,30H,3,8-9,15-16,19-23H2,(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 583.63 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100662458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).