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

C32H38N4O3 — CID 54176444

IUPACN-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCc1ccccc1N(C(N)=O)C1CC(c2ccccc2)CC(c2ccccc2)N(NC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C32H38N4O3/c1-22-13-11-12-18-26(22)35(31(33)39)28-20-25(23-14-7-5-8-15-23)19-27(24-16-9-6-10-17-24)36(30(28)38)34-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H2,33,39)(H,34,37)
InChIKeyOYSJJWYORVJLEP-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.86
Rot. Bonds6

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

N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide (PubChem CID 54176444) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
PubChem CID54176444
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC NameN-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCc1ccccc1N(C(N)=O)C1CC(c2ccccc2)CC(c2ccccc2)N(NC(=O)CC(C)(C)C)C1=O
InChIInChI=1S/C32H38N4O3/c1-22-13-11-12-18-26(22)35(31(33)39)28-20-25(23-14-7-5-8-15-23)19-27(24-16-9-6-10-17-24)36(30(28)38)34-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H2,33,39)(H,34,37)
InChIKeyOYSJJWYORVJLEP-UHFFFAOYSA-N
XLogP5.86
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide (CID 54176444) is N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide is Cc1ccccc1N(C(N)=O)C1CC(c2ccccc2)CC(c2ccccc2)N(NC(=O)CC(C)(C)C)C1=O.
What is the InChIKey of N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
The InChIKey is OYSJJWYORVJLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-22-13-11-12-18-26(22)35(31(33)39)28-20-25(23-14-7-5-8-15-23)19-27(24-16-9-6-10-17-24)36(30(28)38)34-29(37)21-32(2,3)4/h5-18,25,27-28H,19-21H2,1-4H3,(H2,33,39)(H,34,37).
What are the key properties of N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide?
N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide has a molecular weight of 526.68 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 54176444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).