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

C27H31N3O5 — CID 18016354

IUPACtert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O5/c1-7-17-30(23(31)18-28-26(33)35-27(3,4)5)24(22-12-10-9-11-19(22)8-2)25(32)29-20-13-15-21(34-6)16-14-20/h2,7,9-16,24H,1,17-18H2,3-6H3,(H,28,33)(H,29,32)
InChIKeyFOMBPINGZRIUKF-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.90
Rot. Bonds9

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

tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (PubChem CID 18016354) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
PubChem CID18016354
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
SMILESC#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O5/c1-7-17-30(23(31)18-28-26(33)35-27(3,4)5)24(22-12-10-9-11-19(22)8-2)25(32)29-20-13-15-21(34-6)16-14-20/h2,7,9-16,24H,1,17-18H2,3-6H3,(H,28,33)(H,29,32)
InChIKeyFOMBPINGZRIUKF-UHFFFAOYSA-N
XLogP3.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.90
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-oxopropan-2-yl]carbamate
CID 18010654
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-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016921
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-[2-[[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016260
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016471
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-[2-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016914
tert-butyl N-[1-[ethynyl-[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010084
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate (CID 18016354) is tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc(OC)cc1)N(CC=C)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
The InChIKey is FOMBPINGZRIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-7-17-30(23(31)18-28-26(33)35-27(3,4)5)24(22-12-10-9-11-19(22)8-2)25(32)29-20-13-15-21(34-6)16-14-20/h2,7,9-16,24H,1,17-18H2,3-6H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-prop-2-enylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).