2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

C32H35N5O4 — CID 54298555

IUPAC2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C32H35N5O4/c1-4-34-29(39)22-10-6-7-11-23(22)30-36-25-17-20(13-16-27(25)41-30)19-37-26-12-8-5-9-21(26)14-15-24(31(37)40)35-28(38)18-32(2,3)33/h5-13,16-17,24H,4,14-15,18-19,33H2,1-3H3,(H,34,39)(H,35,38)/t24-/m1/s1
InChIKeySCNFWOHPYNWUBX-XMMPIXPASA-N
MW553.66 g/mol
LogP4.34
Rot. Bonds8

About 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (PubChem CID 54298555) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
PubChem CID54298555
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C32H35N5O4/c1-4-34-29(39)22-10-6-7-11-23(22)30-36-25-17-20(13-16-27(25)41-30)19-37-26-12-8-5-9-21(26)14-15-24(31(37)40)35-28(38)18-32(2,3)33/h5-13,16-17,24H,4,14-15,18-19,33H2,1-3H3,(H,34,39)(H,35,38)/t24-/m1/s1
InChIKeySCNFWOHPYNWUBX-XMMPIXPASA-N
XLogP4.34
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The IUPAC name of 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (CID 54298555) is 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.
What is the SMILES notation for 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The canonical SMILES for 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1.
What is the InChIKey of 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The InChIKey is SCNFWOHPYNWUBX-XMMPIXPASA-N. The full InChI is InChI=1S/C32H35N5O4/c1-4-34-29(39)22-10-6-7-11-23(22)30-36-25-17-20(13-16-27(25)41-30)19-37-26-12-8-5-9-21(26)14-15-24(31(37)40)35-28(38)18-32(2,3)33/h5-13,16-17,24H,4,14-15,18-19,33H2,1-3H3,(H,34,39)(H,35,38)/t24-/m1/s1.
What are the key properties of 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide has a molecular weight of 553.66 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3R)-3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 54298555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).