(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O2 — CID 100616473

IUPAC(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-4-5-15-32-30(35)28(19-24-11-7-6-8-12-24)33(21-26-13-9-10-14-27(26)31)29(34)20-25-17-22(2)16-23(3)18-25/h6-14,16-18,28H,4-5,15,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyOWTQKWILFURBRV-NDEPHWFRSA-N
MW491.08 g/mol
LogP6.06
Rot. Bonds11

About (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100616473) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID100616473
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC Name(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-4-5-15-32-30(35)28(19-24-11-7-6-8-12-24)33(21-26-13-9-10-14-27(26)31)29(34)20-25-17-22(2)16-23(3)18-25/h6-14,16-18,28H,4-5,15,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1
InChIKeyOWTQKWILFURBRV-NDEPHWFRSA-N
XLogP6.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.06
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

(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379
N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153400
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]-3-phenylpropanamide
CID 100616498
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133148072
(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598428
(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585371
(2R)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100688664
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607181
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153363
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100697862
(2R)-N-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100606220
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (CID 100616473) is (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is OWTQKWILFURBRV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-4-5-15-32-30(35)28(19-24-11-7-6-8-12-24)33(21-26-13-9-10-14-27(26)31)29(34)20-25-17-22(2)16-23(3)18-25/h6-14,16-18,28H,4-5,15,19-21H2,1-3H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 491.08 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100616473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).