N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide

C34H42N4O3 — CID 67726022

IUPACN-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
SMILESCC(C)c1cccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C34H42N4O3/c1-23(2)26-17-12-18-28(19-26)35-33(41)36-29-20-27(24-13-8-6-9-14-24)21-30(25-15-10-7-11-16-25)38(32(29)40)22-31(39)37-34(3,4)5/h6-19,23,27,29-30H,20-22H2,1-5H3,(H,37,39)(H2,35,36,41)
InChIKeyQTHBFGLJIVTPGN-UHFFFAOYSA-N
MW554.74 g/mol
LogP6.36
Rot. Bonds7

About N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide

N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide (PubChem CID 67726022) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
PubChem CID67726022
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC NameN-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide
SMILESCC(C)c1cccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIInChI=1S/C34H42N4O3/c1-23(2)26-17-12-18-28(19-26)35-33(41)36-29-20-27(24-13-8-6-9-14-24)21-30(25-15-10-7-11-16-25)38(32(29)40)22-31(39)37-34(3,4)5/h6-19,23,27,29-30H,20-22H2,1-5H3,(H,37,39)(H2,35,36,41)
InChIKeyQTHBFGLJIVTPGN-UHFFFAOYSA-N
XLogP6.36
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[3-[[3-(tert-butylamino)phenyl]carbamoylamino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 67726038
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-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
CID 54436253
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
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-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-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031
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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide (CID 67726022) is N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide is CC(C)c1cccc(NC(=O)NC2CC(c3ccccc3)CC(c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1.
What is the InChIKey of N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide?
The InChIKey is QTHBFGLJIVTPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-23(2)26-17-12-18-28(19-26)35-33(41)36-29-20-27(24-13-8-6-9-14-24)21-30(25-15-10-7-11-16-25)38(32(29)40)22-31(39)37-34(3,4)5/h6-19,23,27,29-30H,20-22H2,1-5H3,(H,37,39)(H2,35,36,41).
What are the key properties of N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide?
N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide has a molecular weight of 554.74 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-oxo-5,7-diphenyl-3-[(3-propan-2-ylphenyl)carbamoylamino]azepan-1-yl]acetamide is sourced from PubChem (CID 67726022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).