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

C31H46N2O5 — CID 5327226

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
SMILESCC(O)CCCCN1C(=O)N(CCCCC(C)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C31H46N2O5/c1-23(34)13-9-11-19-32-27(21-25-15-5-3-6-16-25)29(36)30(37)28(22-26-17-7-4-8-18-26)33(31(32)38)20-12-10-14-24(2)35/h3-8,15-18,23-24,27-30,34-37H,9-14,19-22H2,1-2H3/t23?,24?,27-,28-,29+,30+/m1/s1
InChIKeyAKQNCFFQZVSLCC-RNKQMKKOSA-N
MW526.72 g/mol
LogP3.77
Rot. Bonds14

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

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one (PubChem CID 5327226) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
PubChem CID5327226
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one
SMILESCC(O)CCCCN1C(=O)N(CCCCC(C)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C31H46N2O5/c1-23(34)13-9-11-19-32-27(21-25-15-5-3-6-16-25)29(36)30(37)28(22-26-17-7-4-8-18-26)33(31(32)38)20-12-10-14-24(2)35/h3-8,15-18,23-24,27-30,34-37H,9-14,19-22H2,1-2H3/t23?,24?,27-,28-,29+,30+/m1/s1
InChIKeyAKQNCFFQZVSLCC-RNKQMKKOSA-N
XLogP3.77
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.72
LogP ≤ 53.77
H-Bond Donors ≤ 54
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 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one (CID 5327226) is (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one is CC(O)CCCCN1C(=O)N(CCCCC(C)O)[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(5-hydroxyhexyl)-1,3-diazepan-2-one?
The InChIKey is AKQNCFFQZVSLCC-RNKQMKKOSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-23(34)13-9-11-19-32-27(21-25-15-5-3-6-16-25)29(36)30(37)28(22-26-17-7-4-8-18-26)33(31(32)38)20-12-10-14-24(2)35/h3-8,15-18,23-24,27-30,34-37H,9-14,19-22H2,1-2H3/t23?,24?,27-,28-,29+,30+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(5-hydroxyhexyl)-1,3-diazepan-2-one has a molecular weight of 526.72 g/mol, XLogP of 3.77, 14 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(5-hydroxyhexyl)-1,3-diazepan-2-one is sourced from PubChem (CID 5327226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).