2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide

C28H34N2O4 — CID 10127709

IUPAC2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C28H34N2O4/c1-19-24-16-22(14-15-23(24)25(31)34-30-19)29-26(32)28(33,17-20-10-6-4-7-11-20)18-27(2,3)21-12-8-5-9-13-21/h5,8-9,12-16,20,33H,4,6-7,10-11,17-18H2,1-3H3,(H,29,32)
InChIKeyUCLMIPKAOVLOQS-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.50
Rot. Bonds7

About 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide

2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide (PubChem CID 10127709) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
PubChem CID10127709
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C28H34N2O4/c1-19-24-16-22(14-15-23(24)25(31)34-30-19)29-26(32)28(33,17-20-10-6-4-7-11-20)18-27(2,3)21-12-8-5-9-13-21/h5,8-9,12-16,20,33H,4,6-7,10-11,17-18H2,1-3H3,(H,29,32)
InChIKeyUCLMIPKAOVLOQS-UHFFFAOYSA-N
XLogP5.50
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The IUPAC name of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide (CID 10127709) is 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The canonical SMILES for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)cc12.
What is the InChIKey of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
The InChIKey is UCLMIPKAOVLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-24-16-22(14-15-23(24)25(31)34-30-19)29-26(32)28(33,17-20-10-6-4-7-11-20)18-27(2,3)21-12-8-5-9-13-21/h5,8-9,12-16,20,33H,4,6-7,10-11,17-18H2,1-3H3,(H,29,32).
What are the key properties of 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide?
2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide has a molecular weight of 462.59 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide is sourced from PubChem (CID 10127709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).