tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C25H29N3O6 — CID 18010039

IUPACtert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1
InChIInChI=1S/C25H29N3O6/c1-7-28(23(31)16(2)26-24(32)34-25(3,4)5)21(17-9-8-10-19(29)15-17)22(30)27-18-11-13-20(33-6)14-12-18/h1,8-16,21,29H,2-6H3,(H,26,32)(H,27,30)
InChIKeyWLPSGPJAYRSJQA-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010039) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010039
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1
InChIInChI=1S/C25H29N3O6/c1-7-28(23(31)16(2)26-24(32)34-25(3,4)5)21(17-9-8-10-19(29)15-17)22(30)27-18-11-13-20(33-6)14-12-18/h1,8-16,21,29H,2-6H3,(H,26,32)(H,27,30)
InChIKeyWLPSGPJAYRSJQA-UHFFFAOYSA-N
XLogP3.41
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010036
tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049939
tert-butyl N-[1-[ethynyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010084
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043954
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042814
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013714
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213191
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010007
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040219
tert-butyl N-[1-[ethynyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044179
tert-butyl N-[1-[cyanomethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067324
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010039) is tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WLPSGPJAYRSJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-7-28(23(31)16(2)26-24(32)34-25(3,4)5)21(17-9-8-10-19(29)15-17)22(30)27-18-11-13-20(33-6)14-12-18/h1,8-16,21,29H,2-6H3,(H,26,32)(H,27,30).
What are the key properties of tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 467.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).