(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O3 — CID 100639386

IUPAC(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H35ClN2O3/c1-4-5-17-32-30(35)27(19-24-9-7-6-8-10-24)33(20-25-13-15-26(31)16-14-25)29(34)21-36-28-18-22(2)11-12-23(28)3/h6-16,18,27H,4-5,17,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyBCFLVBPZKBDZKG-MHZLTWQESA-N
MW507.07 g/mol
LogP5.89
Rot. Bonds12

About (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 100639386) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID100639386
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Name(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C
InChIInChI=1S/C30H35ClN2O3/c1-4-5-17-32-30(35)27(19-24-9-7-6-8-10-24)33(20-25-13-15-26(31)16-14-25)29(34)21-36-28-18-22(2)11-12-23(28)3/h6-16,18,27H,4-5,17,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1
InChIKeyBCFLVBPZKBDZKG-MHZLTWQESA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598569
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614761
(2R)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100639220
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153406
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]propanamide
CID 132711780
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669705
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231660
(2R)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100688439
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide (CID 100639386) is (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)ccc1C.
What is the InChIKey of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BCFLVBPZKBDZKG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-4-5-17-32-30(35)27(19-24-9-7-6-8-10-24)33(20-25-13-15-26(31)16-14-25)29(34)21-36-28-18-22(2)11-12-23(28)3/h6-16,18,27H,4-5,17,19-21H2,1-3H3,(H,32,35)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 507.07 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100639386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).