2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide

C29H35N5O3 — CID 19067076

IUPAC2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3[nH]ccc32)cc1
InChIInChI=1S/C29H35N5O3/c1-4-31-27(36)22-8-6-5-7-21(22)20-11-9-19(10-12-20)18-34-25-15-16-32-23(25)13-14-24(28(34)37)33-26(35)17-29(2,3)30/h5-12,15-16,24,32H,4,13-14,17-18,30H2,1-3H3,(H,31,36)(H,33,35)
InChIKeyQNYQWKAYEHQVAB-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.52
Rot. Bonds8

About 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide

2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide (PubChem CID 19067076) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
PubChem CID19067076
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3[nH]ccc32)cc1
InChIInChI=1S/C29H35N5O3/c1-4-31-27(36)22-8-6-5-7-21(22)20-11-9-19(10-12-20)18-34-25-15-16-32-23(25)13-14-24(28(34)37)33-26(35)17-29(2,3)30/h5-12,15-16,24,32H,4,13-14,17-18,30H2,1-3H3,(H,31,36)(H,33,35)
InChIKeyQNYQWKAYEHQVAB-UHFFFAOYSA-N
XLogP3.52
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[(6R)-6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 22870098
2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
CID 22870096
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-benzylbenzamide
CID 19025564
2-[4-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzamide
CID 15234114
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N,N-diethylbenzamide
CID 19025572
2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 19025583
N-ethyl-2-[4-[[6-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-7,8-dihydro-6H-thieno[3,2-b]azepin-4-yl]methyl]phenyl]benzamide
CID 67723679
tert-butyl 2-[4-[[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67811559
2-[4-[[4-[(3-amino-3-methylbutanoyl)amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]methyl]phenyl]-N-ethylbenzamide
CID 19430651
3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 15383503
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
CID 22870086
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(6R)-4-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-6-yl]butanamide
CID 22870085

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The IUPAC name of 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide (CID 19067076) is 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide.
What is the SMILES notation for 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The canonical SMILES for 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)C(NC(=O)CC(C)(C)N)CCc3[nH]ccc32)cc1.
What is the InChIKey of 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
The InChIKey is QNYQWKAYEHQVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-4-31-27(36)22-8-6-5-7-21(22)20-11-9-19(10-12-20)18-34-25-15-16-32-23(25)13-14-24(28(34)37)33-26(35)17-29(2,3)30/h5-12,15-16,24,32H,4,13-14,17-18,30H2,1-3H3,(H,31,36)(H,33,35).
What are the key properties of 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?
2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide has a molecular weight of 501.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(3-amino-3-methylbutanoyl)amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 19067076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).