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

C27H28N4O3 — CID 24898028

IUPACbenzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCc1ccccc1
InChIInChI=1S/C27H28N4O3/c1-30(31(21-28)18-17-22-11-5-2-6-12-22)26(32)25(19-23-13-7-3-8-14-23)29-27(33)34-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyMEESNWIPVLGWFL-VWLOTQADSA-N
MW456.55 g/mol
LogP3.92
Rot. Bonds10

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

benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 24898028) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID24898028
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namebenzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCc1ccccc1
InChIInChI=1S/C27H28N4O3/c1-30(31(21-28)18-17-22-11-5-2-6-12-22)26(32)25(19-23-13-7-3-8-14-23)29-27(33)34-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyMEESNWIPVLGWFL-VWLOTQADSA-N
XLogP3.92
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 24898028) is benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)CCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MEESNWIPVLGWFL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(31(21-28)18-17-22-11-5-2-6-12-22)26(32)25(19-23-13-7-3-8-14-23)29-27(33)34-20-24-15-9-4-10-16-24/h2-16,25H,17-20H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[cyano(2-phenylethyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 24898028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).