(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33ClN2O2 — CID 100741353

IUPAC(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C29H33ClN2O2/c1-22(2)20-31-29(34)27(19-23-11-5-3-6-12-23)32(21-24-13-7-4-8-14-24)28(33)18-17-25-15-9-10-16-26(25)30/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyCEBFMSTVHFEIOP-HHHXNRCGSA-N
MW477.05 g/mol
LogP5.68
Rot. Bonds11

About (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100741353) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100741353
Molecular FormulaC29H33ClN2O2
Molecular Weight477.05 g/mol
Exact Mass476.22
IUPAC Name(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C29H33ClN2O2/c1-22(2)20-31-29(34)27(19-23-11-5-3-6-12-23)32(21-24-13-7-4-8-14-24)28(33)18-17-25-15-9-10-16-26(25)30/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m1/s1
InChIKeyCEBFMSTVHFEIOP-HHHXNRCGSA-N
XLogP5.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171831
2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132612672
2-[(4-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618944
2-[benzyl(3-naphthalen-1-ylpropanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212215
N-benzyl-N-[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741860
(2R)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516926
2-[(4-chlorophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172208
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132618943
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153363
(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-propylbutanamide
CID 100542315
2-[(4-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211862
2-[3-(2-chlorophenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132715357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100741353) is (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is CEBFMSTVHFEIOP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-22(2)20-31-29(34)27(19-23-11-5-3-6-12-23)32(21-24-13-7-4-8-14-24)28(33)18-17-25-15-9-10-16-26(25)30/h3-16,22,27H,17-21H2,1-2H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 477.05 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100741353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).