benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C24H32N2O7 — CID 25223254

IUPACbenzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCOC(CCC[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C24H32N2O7/c1-30-22(31-2)15-9-14-21(16-27)26(24(29)33-18-20-12-7-4-8-13-20)25-23(28)32-17-19-10-5-3-6-11-19/h3-8,10-13,21-22,27H,9,14-18H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyMXVURCIIPDYWQL-OAQYLSRUSA-N
MW460.53 g/mol
LogP3.62
Rot. Bonds12

About benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 25223254) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID25223254
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Namebenzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCOC(CCC[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C24H32N2O7/c1-30-22(31-2)15-9-14-21(16-27)26(24(29)33-18-20-12-7-4-8-13-20)25-23(28)32-17-19-10-5-3-6-11-19/h3-8,10-13,21-22,27H,9,14-18H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyMXVURCIIPDYWQL-OAQYLSRUSA-N
XLogP3.62
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate 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 benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 25223254) is benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is COC(CCC[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is MXVURCIIPDYWQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-30-22(31-2)15-9-14-21(16-27)26(24(29)33-18-20-12-7-4-8-13-20)25-23(28)32-17-19-10-5-3-6-11-19/h3-8,10-13,21-22,27H,9,14-18H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 460.53 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-hydroxy-6,6-dimethoxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 25223254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).