benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H26N4O3 — CID 24898024

IUPACbenzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1
InChIInChI=1S/C26H26N4O3/c1-29(30(20-27)18-22-13-7-3-8-14-22)25(31)24(17-21-11-5-2-6-12-21)28-26(32)33-19-23-15-9-4-10-16-23/h2-16,24H,17-19H2,1H3,(H,28,32)/t24-/m0/s1
InChIKeyGAEREYBMNZIBLC-DEOSSOPVSA-N
MW442.52 g/mol
LogP3.88
Rot. Bonds9

About benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 24898024) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID24898024
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Namebenzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1
InChIInChI=1S/C26H26N4O3/c1-29(30(20-27)18-22-13-7-3-8-14-22)25(31)24(17-21-11-5-2-6-12-21)28-26(32)33-19-23-15-9-4-10-16-23/h2-16,24H,17-19H2,1H3,(H,28,32)/t24-/m0/s1
InChIKeyGAEREYBMNZIBLC-DEOSSOPVSA-N
XLogP3.88
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Mdl-28170
CID 72430
Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
aza-peptide Michael acceptor, 5i
CID 11444450
Phenylmethyl N-((1S)-1-(((1-formyl-2-phenylethyl)amino)carbonyl)-2-methylpropyl)carbamate
CID 11199915
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
aza-peptide Michael acceptor, 5o
CID 24825290
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-ylcarbamate
CID 24897809
(S)-benzyl 1-(2-cyano-1-methyl-2-pentylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898025
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898027
(S)-benzyl 1-(2-cyano-1-methyl-2-phenethylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898028
Z-FA-Fmk
CID 5311161

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 24898024) is benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GAEREYBMNZIBLC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-29(30(20-27)18-22-13-7-3-8-14-22)25(31)24(17-21-11-5-2-6-12-21)28-26(32)33-19-23-15-9-4-10-16-23/h2-16,24H,17-19H2,1H3,(H,28,32)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[benzyl(cyano)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 24898024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).