N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide

C33H40N4O4 — CID 56999692

IUPACN-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3cccc(C)c3)N(NC(=O)CC(C)(C)C)C2=O)c1
InChIInChI=1S/C33H40N4O4/c1-22-11-9-14-24(17-22)28-18-25(23-12-7-6-8-13-23)19-29(31(39)37(28)35-30(38)21-33(2,3)4)36(32(34)40)26-15-10-16-27(20-26)41-5/h6-17,20,25,28-29H,18-19,21H2,1-5H3,(H2,34,40)(H,35,38)
InChIKeyUFMYRFZCJWPDLP-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.87
Rot. Bonds7

About N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide

N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide (PubChem CID 56999692) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
PubChem CID56999692
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3cccc(C)c3)N(NC(=O)CC(C)(C)C)C2=O)c1
InChIInChI=1S/C33H40N4O4/c1-22-11-9-14-24(17-22)28-18-25(23-12-7-6-8-13-23)19-29(31(39)37(28)35-30(38)21-33(2,3)4)36(32(34)40)26-15-10-16-27(20-26)41-5/h6-17,20,25,28-29H,18-19,21H2,1-5H3,(H2,34,40)(H,35,38)
InChIKeyUFMYRFZCJWPDLP-UHFFFAOYSA-N
XLogP5.87
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-acetamido-N-carbamoylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
CID 54507138
N-[3-(N-carbamoyl-2-methylanilino)-2-oxo-5,7-diphenylazepan-1-yl]-3,3-dimethylbutanamide
CID 54176444
N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
CID 67726170
N-tert-butyl-2-[3-(N-carbamoyl-3-methylanilino)-2-oxo-7-phenyl-5-thiophen-3-ylazepan-1-yl]acetamide
CID 54126865
N-tert-butyl-N-[(3R,5S)-3-(N-carbamoyl-3-methylanilino)-7-(3-fluorophenyl)-2-oxo-5-phenylazepan-1-yl]acetamide
CID 67832610
N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 54436253
N-(3-azido-2-oxo-5,7-diphenylazepan-1-yl)-3,3-dimethylbutanamide
CID 54378637
methyl 3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-3-yl]-carbamoylamino]benzoate
CID 67624604
N-tert-butyl-2-[3-[N-carbamoyl-3-(2H-tetrazol-5-yl)anilino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 56981662
1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 18644872
N-(3-methoxyphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340652
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide (CID 56999692) is N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide is COc1cccc(N(C(N)=O)C2CC(c3ccccc3)CC(c3cccc(C)c3)N(NC(=O)CC(C)(C)C)C2=O)c1.
What is the InChIKey of N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The InChIKey is UFMYRFZCJWPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-22-11-9-14-24(17-22)28-18-25(23-12-7-6-8-13-23)19-29(31(39)37(28)35-30(38)21-33(2,3)4)36(32(34)40)26-15-10-16-27(20-26)41-5/h6-17,20,25,28-29H,18-19,21H2,1-5H3,(H2,34,40)(H,35,38).
What are the key properties of N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide has a molecular weight of 556.71 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 56999692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).