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

C28H33N3O4 — CID 18010635

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O4/c1-8-18-31(26(33)20(4)29-27(34)35-28(5,6)7)24(22-16-14-21(9-2)15-17-22)25(32)30-23-13-11-10-12-19(23)3/h2,8,10-17,20,24H,1,18H2,3-7H3,(H,29,34)(H,30,32)
InChIKeyKYWQVLYXMHKGFY-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.58
Rot. Bonds8

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

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010635) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010635
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O4/c1-8-18-31(26(33)20(4)29-27(34)35-28(5,6)7)24(22-16-14-21(9-2)15-17-22)25(32)30-23-13-11-10-12-19(23)3/h2,8,10-17,20,24H,1,18H2,3-7H3,(H,29,34)(H,30,32)
InChIKeyKYWQVLYXMHKGFY-UHFFFAOYSA-N
XLogP4.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[tert-butyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012630
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014055
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014340
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034290
tert-butyl N-[1-[ethyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055380
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011208
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055665
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037425
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063075
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011445
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010614
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate (CID 18010635) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccccc2C)N(CC=C)C(=O)C(C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KYWQVLYXMHKGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-8-18-31(26(33)20(4)29-27(34)35-28(5,6)7)24(22-16-14-21(9-2)15-17-22)25(32)30-23-13-11-10-12-19(23)3/h2,8,10-17,20,24H,1,18H2,3-7H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).