tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C25H38N4O4 — CID 18021640

IUPACtert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H38N4O4/c1-7-9-16-27-22(30)21(19-13-11-10-12-14-19)29(17-15-26)23(31)20(18(3)8-2)28-24(32)33-25(4,5)6/h10-14,18,20-21H,7-9,16-17H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyVAJPHGOVNSHDRB-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.94
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021640) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021640
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H38N4O4/c1-7-9-16-27-22(30)21(19-13-11-10-12-14-19)29(17-15-26)23(31)20(18(3)8-2)28-24(32)33-25(4,5)6/h10-14,18,20-21H,7-9,16-17H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyVAJPHGOVNSHDRB-UHFFFAOYSA-N
XLogP3.94
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021702
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010242
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021072
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021925
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021809
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044442
tert-butyl N-[1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021869
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038170
methyl 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18021727
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021683
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038744

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021640) is tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VAJPHGOVNSHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-7-9-16-27-22(30)21(19-13-11-10-12-14-19)29(17-15-26)23(31)20(18(3)8-2)28-24(32)33-25(4,5)6/h10-14,18,20-21H,7-9,16-17H2,1-6H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).