tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C23H34N4O4 — CID 18010242

IUPACtert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O4/c1-6-7-11-15-25-20(28)19(18-12-9-8-10-13-18)27(16-14-24)21(29)17(2)26-22(30)31-23(3,4)5/h8-10,12-13,17,19H,6-7,11,15-16H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyMATQNFYLCRZQSC-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.30
Rot. Bonds10

About tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010242) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010242
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O4/c1-6-7-11-15-25-20(28)19(18-12-9-8-10-13-18)27(16-14-24)21(29)17(2)26-22(30)31-23(3,4)5/h8-10,12-13,17,19H,6-7,11,15-16H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyMATQNFYLCRZQSC-UHFFFAOYSA-N
XLogP3.30
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.30
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'}

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010332
tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010482
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009672
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-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
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-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021702
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
tert-butyl N-[1-[2-methylbutan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013662
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033117
tert-butyl N-[2-[cyanomethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015987
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010242) is tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MATQNFYLCRZQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-6-7-11-15-25-20(28)19(18-12-9-8-10-13-18)27(16-14-24)21(29)17(2)26-22(30)31-23(3,4)5/h8-10,12-13,17,19H,6-7,11,15-16H2,1-5H3,(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 3.30, 10 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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).