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

C27H38N2O5 — CID 5327283

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
SMILESCCC(O)CN1C(=O)N(CC(O)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-21(30)17-28-23(15-19-11-7-5-8-12-19)25(32)26(33)24(16-20-13-9-6-10-14-20)29(27(28)34)18-22(31)4-2/h5-14,21-26,30-33H,3-4,15-18H2,1-2H3/t21?,22?,23-,24-,25+,26+/m1/s1
InChIKeyBUZLNNRMOXQFFF-BQXPWZCYSA-N
MW470.61 g/mol
LogP2.21
Rot. Bonds10

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

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one (PubChem CID 5327283) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
PubChem CID5327283
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one
SMILESCCC(O)CN1C(=O)N(CC(O)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-21(30)17-28-23(15-19-11-7-5-8-12-19)25(32)26(33)24(16-20-13-9-6-10-14-20)29(27(28)34)18-22(31)4-2/h5-14,21-26,30-33H,3-4,15-18H2,1-2H3/t21?,22?,23-,24-,25+,26+/m1/s1
InChIKeyBUZLNNRMOXQFFF-BQXPWZCYSA-N
XLogP2.21
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one (CID 5327283) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-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-hydroxybutyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one is CCC(O)CN1C(=O)N(CC(O)CC)[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-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one?
The InChIKey is BUZLNNRMOXQFFF-BQXPWZCYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-21(30)17-28-23(15-19-11-7-5-8-12-19)25(32)26(33)24(16-20-13-9-6-10-14-20)29(27(28)34)18-22(31)4-2/h5-14,21-26,30-33H,3-4,15-18H2,1-2H3/t21?,22?,23-,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-hydroxybutyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-hydroxybutyl)-1,3-diazepan-2-one has a molecular weight of 470.61 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 5 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-hydroxybutyl)-1,3-diazepan-2-one is sourced from PubChem (CID 5327283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).