tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H35N3O5 — CID 18032430

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-16-11-8-9-14-19(16)27-23(31)22(21-17(2)12-10-13-18(21)3)29(7)24(32)20(15-30)28-25(33)34-26(4,5)6/h8-14,20,22,30H,15H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyATDQWCXJEJJHJZ-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.64
Rot. Bonds7

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

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032430) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032430
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccccc1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-16-11-8-9-14-19(16)27-23(31)22(21-17(2)12-10-13-18(21)3)29(7)24(32)20(15-30)28-25(33)34-26(4,5)6/h8-14,20,22,30H,15H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyATDQWCXJEJJHJZ-UHFFFAOYSA-N
XLogP3.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026730
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032423
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021030
ethyl 3-[[2-(2,6-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]acetyl]amino]propanoate
CID 18032436
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056940
tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035895
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515
tert-butyl N-[1-[ethyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032490
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032343
tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035340
tert-butyl N-[1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047535
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032430) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1c(C)cccc1C)N(C)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is ATDQWCXJEJJHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16-11-8-9-14-19(16)27-23(31)22(21-17(2)12-10-13-18(21)3)29(7)24(32)20(15-30)28-25(33)34-26(4,5)6/h8-14,20,22,30H,15H2,1-7H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).