tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H37N3O5 — CID 18032343

IUPACtert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5/c1-8-19-12-14-20(15-13-19)23(24(32)29-22-17(2)10-9-11-18(22)3)30(7)25(33)21(16-31)28-26(34)35-27(4,5)6/h9-15,21,23,31H,8,16H2,1-7H3,(H,28,34)(H,29,32)
InChIKeyBWILPXOSQJZNJR-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032343) 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-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032343
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nametert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O5/c1-8-19-12-14-20(15-13-19)23(24(32)29-22-17(2)10-9-11-18(22)3)30(7)25(33)21(16-31)28-26(34)35-27(4,5)6/h9-15,21,23,31H,8,16H2,1-7H3,(H,28,34)(H,29,32)
InChIKeyBWILPXOSQJZNJR-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212635
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036048
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037758
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009828
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
methyl 2-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]acetate
CID 18032347
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034533
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043593
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037472
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032703
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18066828
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032343) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is BWILPXOSQJZNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-8-19-12-14-20(15-13-19)23(24(32)29-22-17(2)10-9-11-18(22)3)30(7)25(33)21(16-31)28-26(34)35-27(4,5)6/h9-15,21,23,31H,8,16H2,1-7H3,(H,28,34)(H,29,32).
What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 3.89, 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-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).