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

C35H45N5O3 — CID 54436253

IUPACN-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(N(C(N)=O)c2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C35H45N5O3/c1-34(2,3)37-27-18-13-19-28(22-27)40(33(36)43)30-21-26(24-14-9-7-10-15-24)20-29(25-16-11-8-12-17-25)39(32(30)42)23-31(41)38-35(4,5)6/h7-19,22,26,29-30,37H,20-21,23H2,1-6H3,(H2,36,43)(H,38,41)
InChIKeyWKXXJZRNSRIYAP-UHFFFAOYSA-N
MW583.78 g/mol
LogP6.21
Rot. Bonds7

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

N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (PubChem CID 54436253) 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)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
PubChem CID54436253
Molecular FormulaC35H45N5O3
Molecular Weight583.78 g/mol
Exact Mass583.35
IUPAC NameN-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)C(N(C(N)=O)c2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C35H45N5O3/c1-34(2,3)37-27-18-13-19-28(22-27)40(33(36)43)30-21-26(24-14-9-7-10-15-24)20-29(25-16-11-8-12-17-25)39(32(30)42)23-31(41)38-35(4,5)6/h7-19,22,26,29-30,37H,20-21,23H2,1-6H3,(H2,36,43)(H,38,41)
InChIKeyWKXXJZRNSRIYAP-UHFFFAOYSA-N
XLogP6.21
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-2-methyl-N-((3R)-2,3,4,5-tetrahydro-1-((2'-((((methylamino)carbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-2-oxo-1H-1-benzazepin-3-yl)propanamide
CID 9807597
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
N-tert-Butyl-2-{(3R,5R)-3-[3-(4-chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl}-acetamide
CID 10346551
N-tert-Butyl-2-[(3R,5R)-2-oxo-5-phenyl-3-(3-p-tolyl-ureido)-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl]-acetamide
CID 10413579
3-amino-3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 9849328
N-{1-[(3-Aminomethyl-phenylcarbamoyl)-methyl]-2-oxo-azepan-3-yl}-3,3-diphenyl-propionamide
CID 10185292
(S)-2-[(S)-4-(4-Dimethylamino-benzyl)-3-isobutyl-2,5-dioxo-[1,4]diazepan-1-yl]-N-methyl-3-naphthalen-2-yl-propionamide
CID 10208622
1-((R)-1-{2''-[(3-ethyl-ureido)-methyl]-biphenyl-4-ylmethyl}-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-ylcarbamoyl)-1-methyl-ethyl-ammonium
CID 10506325
2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 10506656
1-{1-[3-(3-tert-Butyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-3-phenyl-urea
CID 10529375
N-[(3R)-1-[[4-[2-(acetamidomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-amino-3-methylbutanamide
CID 10577689
1-{1-[3-(3-Isopropyl-ureido)-benzyl]-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl}-3-phenyl-urea
CID 10624769

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide (CID 54436253) is N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1C(=O)C(N(C(N)=O)c2cccc(NC(C)(C)C)c2)CC(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
The InChIKey is WKXXJZRNSRIYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O3/c1-34(2,3)37-27-18-13-19-28(22-27)40(33(36)43)30-21-26(24-14-9-7-10-15-24)20-29(25-16-11-8-12-17-25)39(32(30)42)23-31(41)38-35(4,5)6/h7-19,22,26,29-30,37H,20-21,23H2,1-6H3,(H2,36,43)(H,38,41).
What are the key properties of N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide?
N-tert-butyl-2-[3-[3-(tert-butylamino)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide has a molecular weight of 583.78 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 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)-N-carbamoylanilino]-2-oxo-5,7-diphenylazepan-1-yl]acetamide is sourced from PubChem (CID 54436253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).