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

C27H35N3O4 — CID 18016665

IUPACtert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-6-19-11-13-20(14-12-19)24(25(32)29-22-10-8-7-9-18(22)2)30(21-15-16-21)23(31)17-28-26(33)34-27(3,4)5/h7-14,21,24H,6,15-17H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyZOPPRGNBAYQKDR-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.75
Rot. Bonds8

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

tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18016665) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18016665
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nametert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-6-19-11-13-20(14-12-19)24(25(32)29-22-10-8-7-9-18(22)2)30(21-15-16-21)23(31)17-28-26(33)34-27(3,4)5/h7-14,21,24H,6,15-17H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyZOPPRGNBAYQKDR-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[cyclopropyl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18016755
tert-butyl N-[2-[ethyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18015375
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017654
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-[2-[cyclopropyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18016519
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016622
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016679
tert-butyl N-[2-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]carbamate
CID 18017879
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935
tert-butyl N-[2-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017688
tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18016665) is tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)CNC(=O)OC(C)(C)C)C2CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is ZOPPRGNBAYQKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-19-11-13-20(14-12-19)24(25(32)29-22-10-8-7-9-18(22)2)30(21-15-16-21)23(31)17-28-26(33)34-27(3,4)5/h7-14,21,24H,6,15-17H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyclopropyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18016665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).