tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C27H37N3O5 — CID 18011148

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-17-10-8-13-21(16-17)23(24(32)29-22-18(2)11-9-12-19(22)3)30(14-15-31)25(33)20(4)28-26(34)35-27(5,6)7/h8-13,16,20,23,31H,14-15H2,1-7H3,(H,28,34)(H,29,32)
InChIKeyQHAFHEYCEDHBBG-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011148) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18011148
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H37N3O5/c1-17-10-8-13-21(16-17)23(24(32)29-22-18(2)11-9-12-19(22)3)30(14-15-31)25(33)20(4)28-26(34)35-27(5,6)7/h8-13,16,20,23,31H,14-15H2,1-7H3,(H,28,34)(H,29,32)
InChIKeyQHAFHEYCEDHBBG-UHFFFAOYSA-N
XLogP4.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011102
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-[[2-(2-chloro-6-methylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011327
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011141
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039828
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012873
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011169
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056763
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015033
tert-butyl N-[1-[2-hydroxyethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056745
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011148) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QHAFHEYCEDHBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-17-10-8-13-21(16-17)23(24(32)29-22-18(2)11-9-12-19(22)3)30(14-15-31)25(33)20(4)28-26(34)35-27(5,6)7/h8-13,16,20,23,31H,14-15H2,1-7H3,(H,28,34)(H,29,32).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).