tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C30H40ClN3O5 — CID 18023447

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1
InChIInChI=1S/C30H40ClN3O5/c1-7-18(2)25(33-29(38)39-30(4,5)6)28(37)34(21-11-9-12-21)26(20-14-16-22(35)17-15-20)27(36)32-24-19(3)10-8-13-23(24)31/h8,10,13-18,21,25-26,35H,7,9,11-12H2,1-6H3,(H,32,36)(H,33,38)
InChIKeyUAYZSEIUAGRLDU-UHFFFAOYSA-N
MW558.12 g/mol
LogP6.35
Rot. Bonds9

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023447) has the molecular formula C30H40ClN3O5 and a molecular weight of 558.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18023447
Molecular FormulaC30H40ClN3O5
Molecular Weight558.12 g/mol
Exact Mass557.27
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1
InChIInChI=1S/C30H40ClN3O5/c1-7-18(2)25(33-29(38)39-30(4,5)6)28(37)34(21-11-9-12-21)26(20-14-16-22(35)17-15-20)27(36)32-24-19(3)10-8-13-23(24)31/h8,10,13-18,21,25-26,35H,7,9,11-12H2,1-6H3,(H,32,36)(H,33,38)
InChIKeyUAYZSEIUAGRLDU-UHFFFAOYSA-N
XLogP6.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.12
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040547
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012047
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012107
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010877
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023642
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039422
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012002
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021168
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042257
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039977
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021077
tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023447) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is UAYZSEIUAGRLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O5/c1-7-18(2)25(33-29(38)39-30(4,5)6)28(37)34(21-11-9-12-21)26(20-14-16-22(35)17-15-20)27(36)32-24-19(3)10-8-13-23(24)31/h8,10,13-18,21,25-26,35H,7,9,11-12H2,1-6H3,(H,32,36)(H,33,38).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 558.12 g/mol, XLogP of 6.35, 9 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-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).