(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one

C32H40N2O5 — CID 10256533

IUPAC(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIInChI=1S/C32H40N2O5/c35-19-9-3-8-18-33-28(20-24-10-4-1-5-11-24)30(37)31(38)29(21-25-12-6-2-7-13-25)34(32(33)39)22-26-14-16-27(23-36)17-15-26/h1-2,4-7,10-17,28-31,35-38H,3,8-9,18-23H2/t28-,29-,30+,31-/m1/s1
InChIKeyCBKBMLZVZNDFDQ-LTXXGDHTSA-N
MW532.68 g/mol
LogP3.52
Rot. Bonds12

About (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one

(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one (PubChem CID 10256533) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
PubChem CID10256533
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Name(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one
SMILESO=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIInChI=1S/C32H40N2O5/c35-19-9-3-8-18-33-28(20-24-10-4-1-5-11-24)30(37)31(38)29(21-25-12-6-2-7-13-25)34(32(33)39)22-26-14-16-27(23-36)17-15-26/h1-2,4-7,10-17,28-31,35-38H,3,8-9,18-23H2/t28-,29-,30+,31-/m1/s1
InChIKeyCBKBMLZVZNDFDQ-LTXXGDHTSA-N
XLogP3.52
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one (CID 10256533) is (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one is O=C1N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1.
What is the InChIKey of (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
The InChIKey is CBKBMLZVZNDFDQ-LTXXGDHTSA-N. The full InChI is InChI=1S/C32H40N2O5/c35-19-9-3-8-18-33-28(20-24-10-4-1-5-11-24)30(37)31(38)29(21-25-12-6-2-7-13-25)34(32(33)39)22-26-14-16-27(23-36)17-15-26/h1-2,4-7,10-17,28-31,35-38H,3,8-9,18-23H2/t28-,29-,30+,31-/m1/s1.
What are the key properties of (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one?
(4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one has a molecular weight of 532.68 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[4-(hydroxymethyl)phenyl]methyl]-3-(5-hydroxypentyl)-1,3-diazepan-2-one is sourced from PubChem (CID 10256533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).