5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile

C29H36N4O3 — CID 5327250

IUPAC5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile
SMILESN#CCCCCN1C(=O)N(CCCCC#N)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H36N4O3/c30-17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)33(29(32)36)20-12-4-10-18-31/h1-2,5-8,13-16,25-28,34-35H,3-4,9-12,19-22H2/t25-,26-,27+,28+/m1/s1
InChIKeyYHBNJXDOWCKLMO-VIJSPRBVSA-N
MW488.63 g/mol
LogP4.06
Rot. Bonds12

About 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile

5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile (PubChem CID 5327250) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile
PubChem CID5327250
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile
SMILESN#CCCCCN1C(=O)N(CCCCC#N)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIInChI=1S/C29H36N4O3/c30-17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)33(29(32)36)20-12-4-10-18-31/h1-2,5-8,13-16,25-28,34-35H,3-4,9-12,19-22H2/t25-,26-,27+,28+/m1/s1
InChIKeyYHBNJXDOWCKLMO-VIJSPRBVSA-N
XLogP4.06
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.06
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 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile?
The IUPAC name of 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile (CID 5327250) is 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile.
What is the SMILES notation for 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile?
The canonical SMILES for 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile is N#CCCCCN1C(=O)N(CCCCC#N)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1.
What is the InChIKey of 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile?
The InChIKey is YHBNJXDOWCKLMO-VIJSPRBVSA-N. The full InChI is InChI=1S/C29H36N4O3/c30-17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)27(34)28(35)26(22-24-15-7-2-8-16-24)33(29(32)36)20-12-4-10-18-31/h1-2,5-8,13-16,25-28,34-35H,3-4,9-12,19-22H2/t25-,26-,27+,28+/m1/s1.
What are the key properties of 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile?
5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile has a molecular weight of 488.63 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(4-cyanobutyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentanenitrile is sourced from PubChem (CID 5327250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).