N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide

C35H45N5O3 — CID 67726038

IUPACN-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C35H45N5O3/c1-34(2,3)38-28-19-13-18-27(22-28)36-33(43)37-29-20-26(24-14-9-7-10-15-24)21-30(25-16-11-8-12-17-25)40(32(29)42)23-31(41)39-35(4,5)6/h7-19,22,26,29-30,38H,20-21,23H2,1-6H3,(H,39,41)(H2,36,37,43)
InChIKeyAWKSVMLTYBLSLA-UHFFFAOYSA-N
MW583.78 g/mol
LogP6.45
Rot. Bonds7

About N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide

N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (PubChem CID 67726038) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
PubChem CID67726038
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC NameN-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C35H45N5O3/c1-34(2,3)38-28-19-13-18-27(22-28)36-33(43)37-29-20-26(24-14-9-7-10-15-24)21-30(25-16-11-8-12-17-25)40(32(29)42)23-31(41)39-35(4,5)6/h7-19,22,26,29-30,38H,20-21,23H2,1-6H3,(H,39,41)(H2,36,37,43)
InChIKeyAWKSVMLTYBLSLA-UHFFFAOYSA-N
XLogP6.45
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
CID 67726022
N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 54436253
N-tert-butyl-2-[8-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54080272
N-tert-butyl-2-[(3R,5R)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10255357
N-tert-butyl-2-[7-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 54322593
2-[3-bromo-5-(2-methoxyphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 54202250
3,3-dimethyl-N-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]butanamide
CID 57304078
N-tert-butyl-2-[(3R,5R)-3-[(3-chlorophenyl)carbamoylamino]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 10369805
N-tert-butyl-2-[8-chloro-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 67726362
2-[3-amino-5-(2-methylphenyl)-2-oxo-7-phenylazepan-1-yl]-N-tert-butylacetamide
CID 15908914
N-tert-butyl-N-[3-[(3-nitrophenyl)carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 19037725
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (CID 67726038) is N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1C(=O)C(NC(=O)Nc2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The InChIKey is AWKSVMLTYBLSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-34(2,3)38-28-19-13-18-27(22-28)36-33(43)37-29-20-26(24-14-9-7-10-15-24)21-30(25-16-11-8-12-17-25)40(32(29)42)23-31(41)39-35(4,5)6/h7-19,22,26,29-30,38H,20-21,23H2,1-6H3,(H,39,41)(H2,36,37,43).
What are the key properties of N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide has a molecular weight of 583.78 g/mol, XLogP of 6.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is sourced from PubChem (CID 67726038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).