N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide

C33H40N4O5 — CID 67726170

IUPACN-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(C2CC(c3ccccc3)CC(NC(=O)Nc3ccccc3OC)C(=O)N2NC(=O)CC(C)(C)C)c1
InChIInChI=1S/C33H40N4O5/c1-33(2,3)21-30(38)36-37-28(23-14-11-15-25(18-23)41-4)20-24(22-12-7-6-8-13-22)19-27(31(37)39)35-32(40)34-26-16-9-10-17-29(26)42-5/h6-18,24,27-28H,19-21H2,1-5H3,(H,36,38)(H2,34,35,40)
InChIKeyPMZCBHSXOQCEEB-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.81
Rot. Bonds8

About N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide

N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide (PubChem CID 67726170) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
PubChem CID67726170
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC NameN-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
SMILESCOc1cccc(C2CC(c3ccccc3)CC(NC(=O)Nc3ccccc3OC)C(=O)N2NC(=O)CC(C)(C)C)c1
InChIInChI=1S/C33H40N4O5/c1-33(2,3)21-30(38)36-37-28(23-14-11-15-25(18-23)41-4)20-24(22-12-7-6-8-13-22)19-27(31(37)39)35-32(40)34-26-16-9-10-17-29(26)42-5/h6-18,24,27-28H,19-21H2,1-5H3,(H,36,38)(H2,34,35,40)
InChIKeyPMZCBHSXOQCEEB-UHFFFAOYSA-N
XLogP5.81
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
CID 57304078
N-[3-(N-carbamoyl-3-methoxyanilino)-7-(3-methylphenyl)-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide
CID 56999692
N-(3-azido-2-oxo-5,7-diphenylazepan-1-yl)-3,3-dimethylbutanamide
CID 54378637
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-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 67726038
1-(2-methoxyphenyl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028114
1-N-(2-methoxyphenyl)-2-N-(3-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143314
1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyphenyl)urea
CID 45241705
1-[(3S)-1-(4-fluorophenyl)-2-oxoazetidin-3-yl]-3-(2-methoxyphenyl)urea
CID 97352613
N-[2-(difluoromethoxy)phenyl]-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313371
N-(3-methoxyphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340652

Frequently Asked Questions

What is the IUPAC name of N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide (CID 67726170) is N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide is COc1cccc(C2CC(c3ccccc3)CC(NC(=O)Nc3ccccc3OC)C(=O)N2NC(=O)CC(C)(C)C)c1.
What is the InChIKey of N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
The InChIKey is PMZCBHSXOQCEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-33(2,3)21-30(38)36-37-28(23-14-11-15-25(18-23)41-4)20-24(22-12-7-6-8-13-22)19-27(31(37)39)35-32(40)34-26-16-9-10-17-29(26)42-5/h6-18,24,27-28H,19-21H2,1-5H3,(H,36,38)(H2,34,35,40).
What are the key properties of N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide?
N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide has a molecular weight of 572.71 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3-methoxyphenyl)-3-[(2-methoxyphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 67726170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).