3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide

C32H38N4O3 — CID 57304078

IUPAC3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
SMILESCc1ccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)cc1
InChIInChI=1S/C32H38N4O3/c1-22-15-17-26(18-16-22)33-31(39)34-27-19-25(23-11-7-5-8-12-23)20-28(24-13-9-6-10-14-24)36(30(27)38)35-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H,35,37)(H2,33,34,39)
InChIKeyMHXYWUABBIDULN-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.10
Rot. Bonds6

About 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide

3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide (PubChem CID 57304078) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
PubChem CID57304078
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Name3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
SMILESCc1ccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)cc1
InChIInChI=1S/C32H38N4O3/c1-22-15-17-26(18-16-22)33-31(39)34-27-19-25(23-11-7-5-8-12-23)20-28(24-13-9-6-10-14-24)36(30(27)38)35-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H,35,37)(H2,33,34,39)
InChIKeyMHXYWUABBIDULN-UHFFFAOYSA-N
XLogP6.10
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide (CID 57304078) is 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide is Cc1ccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(NC(=O)CC(C)(C)C)C2=O)cc1.
What is the InChIKey of 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide?
The InChIKey is MHXYWUABBIDULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-22-15-17-26(18-16-22)33-31(39)34-27-19-25(23-11-7-5-8-12-23)20-28(24-13-9-6-10-14-24)36(30(27)38)35-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H,35,37)(H2,33,34,39).
What are the key properties of 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide?
3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide has a molecular weight of 526.68 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide is sourced from PubChem (CID 57304078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).