tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C27H35ClN4O5 — CID 18049457

IUPACtert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35ClN4O5/c1-15-11-16(2)13-18(12-15)23(24(34)31-22-17(3)9-8-10-19(22)28)32(7)25(35)20(14-21(29)33)30-26(36)37-27(4,5)6/h8-13,20,23H,14H2,1-7H3,(H2,29,33)(H,30,36)(H,31,34)
InChIKeySHDCOCOGFUXYMD-UHFFFAOYSA-N
MW531.05 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049457) has the molecular formula C27H35ClN4O5 and a molecular weight of 531.05 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049457
Molecular FormulaC27H35ClN4O5
Molecular Weight531.05 g/mol
Exact Mass530.23
IUPAC Nametert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H35ClN4O5/c1-15-11-16(2)13-18(12-15)23(24(34)31-22-17(3)9-8-10-19(22)28)32(7)25(35)20(14-21(29)33)30-26(36)37-27(4,5)6/h8-13,20,23H,14H2,1-7H3,(H2,29,33)(H,30,36)(H,31,34)
InChIKeySHDCOCOGFUXYMD-UHFFFAOYSA-N
XLogP4.17
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.05
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049307
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053057
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026537
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050057
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054467
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026552
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053147
tert-butyl N-[4-amino-1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053027
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052023
tert-butyl N-[4-amino-1-[butyl-[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052878
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034352
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049457) is tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2c(C)cccc2Cl)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is SHDCOCOGFUXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O5/c1-15-11-16(2)13-18(12-15)23(24(34)31-22-17(3)9-8-10-19(22)28)32(7)25(35)20(14-21(29)33)30-26(36)37-27(4,5)6/h8-13,20,23H,14H2,1-7H3,(H2,29,33)(H,30,36)(H,31,34).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 531.05 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).