tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C28H37N3O5 — CID 18010969

IUPACtert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C28H37N3O5/c1-7-19-8-10-20(11-9-19)24(25(32)30-21-12-16-23(35-6)17-13-21)31(22-14-15-22)26(33)18(2)29-27(34)36-28(3,4)5/h8-13,16-18,22,24H,7,14-15H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyNTDVVQQHKQITIH-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.84
Rot. Bonds9

About tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010969) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010969
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C28H37N3O5/c1-7-19-8-10-20(11-9-19)24(25(32)30-21-12-16-23(35-6)17-13-21)31(22-14-15-22)26(33)18(2)29-27(34)36-28(3,4)5/h8-13,16-18,22,24H,7,14-15H2,1-6H3,(H,29,34)(H,30,32)
InChIKeyNTDVVQQHKQITIH-UHFFFAOYSA-N
XLogP4.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023509
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013249
tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010924
tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18069109
tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215201
tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033679
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010968
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014674
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034624
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057424
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023524
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022366

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010969) is tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NTDVVQQHKQITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-7-19-8-10-20(11-9-19)24(25(32)30-21-12-16-23(35-6)17-13-21)31(22-14-15-22)26(33)18(2)29-27(34)36-28(3,4)5/h8-13,16-18,22,24H,7,14-15H2,1-6H3,(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.84, 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-[cyclopropyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).