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

C27H38N2O5 — CID 5327267

IUPAC(4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one
SMILESCCOCCN1C(=O)N(CCOCC)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h5-14,23-26,30-31H,3-4,15-20H2,1-2H3/t23-,24-,25+,26+/m0/s1
InChIKeyMPOLZPRZMBTQLP-QEGGNFSNSA-N
MW470.61 g/mol
LogP2.74
Rot. Bonds12

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

(4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 5327267) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID5327267
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name(4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one
SMILESCCOCCN1C(=O)N(CCOCC)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h5-14,23-26,30-31H,3-4,15-20H2,1-2H3/t23-,24-,25+,26+/m0/s1
InChIKeyMPOLZPRZMBTQLP-QEGGNFSNSA-N
XLogP2.74
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one (CID 5327267) is (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one is CCOCCN1C(=O)N(CCOCC)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is MPOLZPRZMBTQLP-QEGGNFSNSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h5-14,23-26,30-31H,3-4,15-20H2,1-2H3/t23-,24-,25+,26+/m0/s1.
What are the key properties of (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one?
(4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 470.61 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 5327267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).