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

C32H35N5O4 — CID 67657250

IUPAC4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(N2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)c(C)c1-c1nc2ccccc2o1
InChIInChI=1S/C32H35N5O4/c1-5-34-29(39)21-15-17-24(19(2)28(21)30-36-22-11-7-9-13-26(22)41-30)37-25-12-8-6-10-20(25)14-16-23(31(37)40)35-27(38)18-32(3,4)33/h6-13,15,17,23H,5,14,16,18,33H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyNNHHUCOKCNKJLQ-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.78
Rot. Bonds7

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

4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide (PubChem CID 67657250) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide
PubChem CID67657250
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide
SMILESCCNC(=O)c1ccc(N2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)c(C)c1-c1nc2ccccc2o1
InChIInChI=1S/C32H35N5O4/c1-5-34-29(39)21-15-17-24(19(2)28(21)30-36-22-11-7-9-13-26(22)41-30)37-25-12-8-6-10-20(25)14-16-23(31(37)40)35-27(38)18-32(3,4)33/h6-13,15,17,23H,5,14,16,18,33H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyNNHHUCOKCNKJLQ-UHFFFAOYSA-N
XLogP4.78
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide?
The IUPAC name of 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide (CID 67657250) is 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide.
What is the SMILES notation for 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide?
The canonical SMILES for 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide is CCNC(=O)c1ccc(N2C(=O)C(NC(=O)CC(C)(C)N)CCc3ccccc32)c(C)c1-c1nc2ccccc2o1.
What is the InChIKey of 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide?
The InChIKey is NNHHUCOKCNKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-5-34-29(39)21-15-17-24(19(2)28(21)30-36-22-11-7-9-13-26(22)41-30)37-25-12-8-6-10-20(25)14-16-23(31(37)40)35-27(38)18-32(3,4)33/h6-13,15,17,23H,5,14,16,18,33H2,1-4H3,(H,34,39)(H,35,38).
What are the key properties of 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide?
4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide has a molecular weight of 553.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-amino-3-methylbutanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]-2-(1,3-benzoxazol-2-yl)-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 67657250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).