N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide

C33H39N5O4 — CID 54507138

IUPACN-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCC(=O)Nc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)c1
InChIInChI=1S/C33H39N5O4/c1-22(39)35-26-16-11-17-27(20-26)37(32(34)42)29-19-25(23-12-7-5-8-13-23)18-28(24-14-9-6-10-15-24)38(31(29)41)36-30(40)21-33(2,3)4/h5-17,20,25,28-29H,18-19,21H2,1-4H3,(H2,34,42)(H,35,39)(H,36,40)
InChIKeyYGMZUFFGRUDSMC-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.51
Rot. Bonds7

About N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide

N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide (PubChem CID 54507138) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
PubChem CID54507138
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC NameN-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCC(=O)Nc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)c1
InChIInChI=1S/C33H39N5O4/c1-22(39)35-26-16-11-17-27(20-26)37(32(34)42)29-19-25(23-12-7-5-8-13-23)18-28(24-14-9-6-10-15-24)38(31(29)41)36-30(40)21-33(2,3)4/h5-17,20,25,28-29H,18-19,21H2,1-4H3,(H2,34,42)(H,35,39)(H,36,40)
InChIKeyYGMZUFFGRUDSMC-UHFFFAOYSA-N
XLogP5.51
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide 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-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide (CID 54507138) is N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide is CC(=O)Nc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)c1.
What is the InChIKey of N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The InChIKey is YGMZUFFGRUDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-22(39)35-26-16-11-17-27(20-26)37(32(34)42)29-19-25(23-12-7-5-8-13-23)18-28(24-14-9-6-10-15-24)38(31(29)41)36-30(40)21-33(2,3)4/h5-17,20,25,28-29H,18-19,21H2,1-4H3,(H2,34,42)(H,35,39)(H,36,40).
What are the key properties of N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide has a molecular weight of 569.71 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 54507138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).