tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C23H34N4O6 — CID 18033056

IUPACtert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O6/c1-6-9-15(2)25-20(30)19(16-10-7-8-11-18(16)29)27(13-12-24)21(31)17(14-28)26-22(32)33-23(3,4)5/h7-8,10-11,15,17,19,28-29H,6,9,13-14H2,1-5H3,(H,25,30)(H,26,32)
InChIKeyWMJSLQUXMNDDSY-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.98
Rot. Bonds10

About tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033056) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18033056
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H34N4O6/c1-6-9-15(2)25-20(30)19(16-10-7-8-11-18(16)29)27(13-12-24)21(31)17(14-28)26-22(32)33-23(3,4)5/h7-8,10-11,15,17,19,28-29H,6,9,13-14H2,1-5H3,(H,25,30)(H,26,32)
InChIKeyWMJSLQUXMNDDSY-UHFFFAOYSA-N
XLogP1.98
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038756
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033311
tert-butyl N-[1-[cyanomethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044561
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056996
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027355
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056141
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009686
tert-butyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18213357
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033908
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050154
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049016
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033056) is tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccccc1O)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is WMJSLQUXMNDDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-6-9-15(2)25-20(30)19(16-10-7-8-11-18(16)29)27(13-12-24)21(31)17(14-28)26-22(32)33-23(3,4)5/h7-8,10-11,15,17,19,28-29H,6,9,13-14H2,1-5H3,(H,25,30)(H,26,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).