tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

C28H33N3O5 — CID 18010654

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33N3O5/c1-8-18-31(26(33)19(3)29-27(34)36-28(4,5)6)24(23-13-11-10-12-20(23)9-2)25(32)30-21-14-16-22(35-7)17-15-21/h2,8,10-17,19,24H,1,18H2,3-7H3,(H,29,34)(H,30,32)
InChIKeyZHGBHRXZFSKGSP-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.28
Rot. Bonds9

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010654) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010654
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H33N3O5/c1-8-18-31(26(33)19(3)29-27(34)36-28(4,5)6)24(23-13-11-10-12-20(23)9-2)25(32)30-21-14-16-22(35-7)17-15-21/h2,8,10-17,19,24H,1,18H2,3-7H3,(H,29,34)(H,30,32)
InChIKeyZHGBHRXZFSKGSP-UHFFFAOYSA-N
XLogP4.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213746
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016354
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-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034024
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010759
tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043999
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213743
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022909
tert-butyl N-[1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039034
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056239
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011404
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18010654) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZHGBHRXZFSKGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-8-18-31(26(33)19(3)29-27(34)36-28(4,5)6)24(23-13-11-10-12-20(23)9-2)25(32)30-21-14-16-22(35-7)17-15-21/h2,8,10-17,19,24H,1,18H2,3-7H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 491.59 g/mol, XLogP of 4.28, 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-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).