tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C25H38N4O4 — CID 18021683

IUPACtert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cccc(C)c1
InChIInChI=1S/C25H38N4O4/c1-9-18(5)20(28-24(32)33-25(6,7)8)23(31)29(14-13-26)21(22(30)27-16(2)3)19-12-10-11-17(4)15-19/h10-12,15-16,18,20-21H,9,14H2,1-8H3,(H,27,30)(H,28,32)
InChIKeyUVIGWDSKXRLYQT-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.85
Rot. Bonds9

About tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021683) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021683
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cccc(C)c1
InChIInChI=1S/C25H38N4O4/c1-9-18(5)20(28-24(32)33-25(6,7)8)23(31)29(14-13-26)21(22(30)27-16(2)3)19-12-10-11-17(4)15-19/h10-12,15-16,18,20-21H,9,14H2,1-8H3,(H,27,30)(H,28,32)
InChIKeyUVIGWDSKXRLYQT-UHFFFAOYSA-N
XLogP3.85
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021908
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055883
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021818
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-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021809
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021640
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-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038791
ethyl 3-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18021816
tert-butyl N-[1-[tert-butyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023993
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 2-[[2-[cyanomethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18021785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)NC(C)C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UVIGWDSKXRLYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-9-18(5)20(28-24(32)33-25(6,7)8)23(31)29(14-13-26)21(22(30)27-16(2)3)19-12-10-11-17(4)15-19/h10-12,15-16,18,20-21H,9,14H2,1-8H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).