(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one

C30H44N2O6S — CID 5327229

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one
SMILESCS(=O)(=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C30H44N2O6S/c1-39(37,38)21-13-5-11-19-32-27(23-25-16-8-3-9-17-25)29(35)28(34)26(22-24-14-6-2-7-15-24)31(30(32)36)18-10-4-12-20-33/h2-3,6-9,14-17,26-29,33-35H,4-5,10-13,18-23H2,1H3/t26-,27-,28+,29+/m1/s1
InChIKeyWOSXSJHAZUAABD-GKQHHHCTSA-N
MW560.76 g/mol
LogP3.05
Rot. Bonds15

About (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one (PubChem CID 5327229) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one
PubChem CID5327229
Molecular FormulaC30H44N2O6S
Molecular Weight560.76 g/mol
Exact Mass560.29
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one
SMILESCS(=O)(=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C30H44N2O6S/c1-39(37,38)21-13-5-11-19-32-27(23-25-16-8-3-9-17-25)29(35)28(34)26(22-24-14-6-2-7-15-24)31(30(32)36)18-10-4-12-20-33/h2-3,6-9,14-17,26-29,33-35H,4-5,10-13,18-23H2,1H3/t26-,27-,28+,29+/m1/s1
InChIKeyWOSXSJHAZUAABD-GKQHHHCTSA-N
XLogP3.05
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-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-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one (CID 5327229) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one is CS(=O)(=O)CCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one?
The InChIKey is WOSXSJHAZUAABD-GKQHHHCTSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-39(37,38)21-13-5-11-19-32-27(23-25-16-8-3-9-17-25)29(35)28(34)26(22-24-14-6-2-7-15-24)31(30(32)36)18-10-4-12-20-33/h2-3,6-9,14-17,26-29,33-35H,4-5,10-13,18-23H2,1H3/t26-,27-,28+,29+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one has a molecular weight of 560.76 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(5-methylsulfonylpentyl)-1,3-diazepan-2-one is sourced from PubChem (CID 5327229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).