2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide

C28H30Cl2N2O2S — CID 132623502

IUPAC2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-17-31-28(34)26(19-21-8-4-3-5-9-21)32(20-22-10-6-7-11-25(22)30)27(33)16-18-35-24-14-12-23(29)13-15-24/h3-15,26H,2,16-20H2,1H3,(H,31,34)
InChIKeySUSZAGNTTCROLT-UHFFFAOYSA-N
MW529.53 g/mol
LogP6.64
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132623502) has the molecular formula C28H30Cl2N2O2S and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132623502
Molecular FormulaC28H30Cl2N2O2S
Molecular Weight529.53 g/mol
Exact Mass528.14
IUPAC Name2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2S/c1-2-17-31-28(34)26(19-21-8-4-3-5-9-21)32(20-22-10-6-7-11-25(22)30)27(33)16-18-35-24-14-12-23(29)13-15-24/h3-15,26H,2,16-20H2,1H3,(H,31,34)
InChIKeySUSZAGNTTCROLT-UHFFFAOYSA-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

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Related Compounds

(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100606863
2-[(2-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propylpropanamide
CID 132621402
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133258627
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenyl-N-propylpropanamide
CID 133255883
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618944
(2S)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100689323
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192355
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626912
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132618703
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide (CID 132623502) is 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is SUSZAGNTTCROLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2S/c1-2-17-31-28(34)26(19-21-8-4-3-5-9-21)32(20-22-10-6-7-11-25(22)30)27(33)16-18-35-24-14-12-23(29)13-15-24/h3-15,26H,2,16-20H2,1H3,(H,31,34).
What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide 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 2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132623502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).