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

C31H37ClN2O2 — CID 100640258

IUPAC(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C31H37ClN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m1/s1
InChIKeyWSTYKKHGJTTXLN-GDLZYMKVSA-N
MW505.10 g/mol
LogP6.39
Rot. Bonds13

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

(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100640258) has the molecular formula C31H37ClN2O2 and a molecular weight of 505.10 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100640258
Molecular FormulaC31H37ClN2O2
Molecular Weight505.10 g/mol
Exact Mass504.25
IUPAC Name(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1
InChIInChI=1S/C31H37ClN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m1/s1
InChIKeyWSTYKKHGJTTXLN-GDLZYMKVSA-N
XLogP6.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100638015
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100678999
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133204441
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 133214649
(2S)-2-[benzyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584559
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
2-[benzyl-[3-(4-ethylphenyl)propanoyl]amino]-N-butylbutanamide
CID 132706623
(2R)-N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590410
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674
2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152610
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100640149

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide (CID 100640258) is (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(CC)cc1.
What is the InChIKey of (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is WSTYKKHGJTTXLN-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37ClN2O2/c1-3-5-21-33-31(36)29(22-26-9-7-6-8-10-26)34(23-27-15-18-28(32)19-16-27)30(35)20-17-25-13-11-24(4-2)12-14-25/h6-16,18-19,29H,3-5,17,20-23H2,1-2H3,(H,33,36)/t29-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 505.10 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).