N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide

C32H33N3O3 — CID 23648330

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C32H33N3O3/c1-23-7-6-10-27(21-23)31(36)35-30(22-24-11-13-26(14-12-24)25-8-4-3-5-9-25)32(37)34-20-19-33-28-15-17-29(38-2)18-16-28/h3-18,21,30,33H,19-20,22H2,1-2H3,(H,34,37)(H,35,36)/t30-/m0/s1
InChIKeyJIGWIVHIAMISDT-PMERELPUSA-N
MW507.63 g/mol
LogP5.24
Rot. Bonds11

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide (PubChem CID 23648330) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide
PubChem CID23648330
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C32H33N3O3/c1-23-7-6-10-27(21-23)31(36)35-30(22-24-11-13-26(14-12-24)25-8-4-3-5-9-25)32(37)34-20-19-33-28-15-17-29(38-2)18-16-28/h3-18,21,30,33H,19-20,22H2,1-2H3,(H,34,37)(H,35,36)/t30-/m0/s1
InChIKeyJIGWIVHIAMISDT-PMERELPUSA-N
XLogP5.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide (CID 23648330) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide?
The InChIKey is JIGWIVHIAMISDT-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-23-7-6-10-27(21-23)31(36)35-30(22-24-11-13-26(14-12-24)25-8-4-3-5-9-25)32(37)34-20-19-33-28-15-17-29(38-2)18-16-28/h3-18,21,30,33H,19-20,22H2,1-2H3,(H,34,37)(H,35,36)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).