2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile

C36H34N4O2 — CID 59032237

IUPAC2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H34N4O2/c1-38-31(24-37)36-39(25-29-18-10-4-11-19-29)32(22-27-14-6-2-7-15-27)34(41)35(42)33(23-28-16-8-3-9-17-28)40(36)26-30-20-12-5-13-21-30/h2-21,32-35,41-42H,22-23,25-26H2/t32-,33-,34+,35+/m1/s1
InChIKeyKNZXMTHOBPLNNR-WDKGQIBQSA-N
MW554.69 g/mol
LogP5.56
Rot. Bonds8

About 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile

2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile (PubChem CID 59032237) has the molecular formula C36H34N4O2 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile
PubChem CID59032237
Molecular FormulaC36H34N4O2
Molecular Weight554.69 g/mol
Exact Mass554.27
IUPAC Name2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C36H34N4O2/c1-38-31(24-37)36-39(25-29-18-10-4-11-19-29)32(22-27-14-6-2-7-15-27)34(41)35(42)33(23-28-16-8-3-9-17-28)40(36)26-30-20-12-5-13-21-30/h2-21,32-35,41-42H,22-23,25-26H2/t32-,33-,34+,35+/m1/s1
InChIKeyKNZXMTHOBPLNNR-WDKGQIBQSA-N
XLogP5.56
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile (CID 59032237) is 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile?
The InChIKey is KNZXMTHOBPLNNR-WDKGQIBQSA-N. The full InChI is InChI=1S/C36H34N4O2/c1-38-31(24-37)36-39(25-29-18-10-4-11-19-29)32(22-27-14-6-2-7-15-27)34(41)35(42)33(23-28-16-8-3-9-17-28)40(36)26-30-20-12-5-13-21-30/h2-21,32-35,41-42H,22-23,25-26H2/t32-,33-,34+,35+/m1/s1.
What are the key properties of 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile?
2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile has a molecular weight of 554.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]acetonitrile is sourced from PubChem (CID 59032237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).