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

C30H30Cl4N2O2 — CID 100656637

IUPAC(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl4N2O2/c31-24-13-11-21(15-26(24)33)18-29(37)36(19-22-12-14-25(32)27(34)16-22)28(17-20-7-3-1-4-8-20)30(38)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,23,28H,2,5-6,9-10,17-19H2,(H,35,38)/t28-/m0/s1
InChIKeyYKQARVBHIMJRJW-NDEPHWFRSA-N
MW592.39 g/mol
LogP7.93
Rot. Bonds9

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

(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100656637) has the molecular formula C30H30Cl4N2O2 and a molecular weight of 592.39 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100656637
Molecular FormulaC30H30Cl4N2O2
Molecular Weight592.39 g/mol
Exact Mass590.11
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl4N2O2/c31-24-13-11-21(15-26(24)33)18-29(37)36(19-22-12-14-25(32)27(34)16-22)28(17-20-7-3-1-4-8-20)30(38)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,23,28H,2,5-6,9-10,17-19H2,(H,35,38)/t28-/m0/s1
InChIKeyYKQARVBHIMJRJW-NDEPHWFRSA-N
XLogP7.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263656
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177876
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508712
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
(2R)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585890
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133251482
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100538338
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100650143
N-cyclopentyl-2-[[2-(2,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133251577
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100655675

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 100656637) is (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is YKQARVBHIMJRJW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30Cl4N2O2/c31-24-13-11-21(15-26(24)33)18-29(37)36(19-22-12-14-25(32)27(34)16-22)28(17-20-7-3-1-4-8-20)30(38)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-16,23,28H,2,5-6,9-10,17-19H2,(H,35,38)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 592.39 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100656637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).