(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide

C28H30Cl2N2O2S — CID 100616924

IUPAC(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-3-16-31-28(34)26(18-21-8-5-4-6-9-21)32(19-22-10-7-11-24(30)17-22)27(33)20-35-25-14-12-23(29)13-15-25/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyVFFMCFLGNHBATF-AREMUKBSSA-N
MW529.53 g/mol
LogP6.64
Rot. Bonds12

About (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide (PubChem CID 100616924) has the molecular formula C28H30Cl2N2O2S and a molecular weight of 529.53 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
PubChem CID100616924
Molecular FormulaC28H30Cl2N2O2S
Molecular Weight529.53 g/mol
Exact Mass528.14
IUPAC Name(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-3-16-31-28(34)26(18-21-8-5-4-6-9-21)32(19-22-10-7-11-24(30)17-22)27(33)20-35-25-14-12-23(29)13-15-25/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m1/s1
InChIKeyVFFMCFLGNHBATF-AREMUKBSSA-N
XLogP6.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 56.64
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

N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258967
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207344
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
(2S)-N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642358
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 100629847
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 100697892
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591867
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700604
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258968

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide (CID 100616924) is (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
The InChIKey is VFFMCFLGNHBATF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2S/c1-2-3-16-31-28(34)26(18-21-8-5-4-6-9-21)32(19-22-10-7-11-24(30)17-22)27(33)20-35-25-14-12-23(29)13-15-25/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide has a molecular weight of 529.53 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100616924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).