(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one

C27H38N2O7 — CID 5327277

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one
SMILESO=C1N(CCOCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCOCCO
InChIInChI=1S/C27H38N2O7/c30-13-17-35-15-11-28-23(19-21-7-3-1-4-8-21)25(32)26(33)24(20-22-9-5-2-6-10-22)29(27(28)34)12-16-36-18-14-31/h1-10,23-26,30-33H,11-20H2/t23-,24-,25+,26+/m1/s1
InChIKeyKDNCODBZLKVUEM-XPGKHFPBSA-N
MW502.61 g/mol
LogP0.69
Rot. Bonds14

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one (PubChem CID 5327277) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one
PubChem CID5327277
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one
SMILESO=C1N(CCOCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCOCCO
InChIInChI=1S/C27H38N2O7/c30-13-17-35-15-11-28-23(19-21-7-3-1-4-8-21)25(32)26(33)24(20-22-9-5-2-6-10-22)29(27(28)34)12-16-36-18-14-31/h1-10,23-26,30-33H,11-20H2/t23-,24-,25+,26+/m1/s1
InChIKeyKDNCODBZLKVUEM-XPGKHFPBSA-N
XLogP0.69
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one 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 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one (CID 5327277) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one is O=C1N(CCOCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCOCCO.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one?
The InChIKey is KDNCODBZLKVUEM-XPGKHFPBSA-N. The full InChI is InChI=1S/C27H38N2O7/c30-13-17-35-15-11-28-23(19-21-7-3-1-4-8-21)25(32)26(33)24(20-22-9-5-2-6-10-22)29(27(28)34)12-16-36-18-14-31/h1-10,23-26,30-33H,11-20H2/t23-,24-,25+,26+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one has a molecular weight of 502.61 g/mol, XLogP of 0.69, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[2-(2-hydroxyethoxy)ethyl]-1,3-diazepan-2-one is sourced from PubChem (CID 5327277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).