tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C25H36N4O6 — CID 18050126

IUPACtert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)c(C)c1
InChIInChI=1S/C25H36N4O6/c1-8-10-16(4)27-22(32)21(17-11-12-19(30)15(3)13-17)29(9-2)23(33)18(14-20(26)31)28-24(34)35-25(5,6)7/h2,11-13,16,18,21,30H,8,10,14H2,1,3-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyKSONAEXNNMZSOJ-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.23
Rot. Bonds10

About tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050126) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18050126
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nametert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)c(C)c1
InChIInChI=1S/C25H36N4O6/c1-8-10-16(4)27-22(32)21(17-11-12-19(30)15(3)13-17)29(9-2)23(33)18(14-20(26)31)28-24(34)35-25(5,6)7/h2,11-13,16,18,21,30H,8,10,14H2,1,3-7H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyKSONAEXNNMZSOJ-UHFFFAOYSA-N
XLogP2.23
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049556
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055256
tert-butyl N-[5-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065231
tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051833
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061533
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027325
tert-butyl N-[1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010223
tert-butyl N-[1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055616
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034451
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055601
tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049346
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050126) is tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C#CN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is KSONAEXNNMZSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-8-10-16(4)27-22(32)21(17-11-12-19(30)15(3)13-17)29(9-2)23(33)18(14-20(26)31)28-24(34)35-25(5,6)7/h2,11-13,16,18,21,30H,8,10,14H2,1,3-7H3,(H2,26,31)(H,27,32)(H,28,34).
What are the key properties of tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).