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

C27H34ClN3O5 — CID 18012047

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H34ClN3O5/c1-16-8-6-11-21(28)22(16)30-24(33)23(18-12-14-20(32)15-13-18)31(19-9-7-10-19)25(34)17(2)29-26(35)36-27(3,4)5/h6,8,11-15,17,19,23,32H,7,9-10H2,1-5H3,(H,29,35)(H,30,33)
InChIKeyBFIDDVOZJBTLCV-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.33
Rot. Bonds7

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012047) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18012047
Molecular FormulaC27H34ClN3O5
Molecular Weight516.04 g/mol
Exact Mass515.22
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
SMILESCc1cccc(Cl)c1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C27H34ClN3O5/c1-16-8-6-11-21(28)22(16)30-24(33)23(18-12-14-20(32)15-13-18)31(19-9-7-10-19)25(34)17(2)29-26(35)36-27(3,4)5/h6,8,11-15,17,19,23,32H,7,9-10H2,1-5H3,(H,29,35)(H,30,33)
InChIKeyBFIDDVOZJBTLCV-UHFFFAOYSA-N
XLogP5.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.33
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-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)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023447
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-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010832
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-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010818
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-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011973
tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010983
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046292

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate (CID 18012047) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate is Cc1cccc(Cl)c1NC(=O)C(c1ccc(O)cc1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BFIDDVOZJBTLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-16-8-6-11-21(28)22(16)30-24(33)23(18-12-14-20(32)15-13-18)31(19-9-7-10-19)25(34)17(2)29-26(35)36-27(3,4)5/h6,8,11-15,17,19,23,32H,7,9-10H2,1-5H3,(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 516.04 g/mol, XLogP of 5.33, 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-[[2-(2-chloro-6-methylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).