tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C30H40ClN3O4 — CID 18023642

IUPACtert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1)C1CC1C
InChIInChI=1S/C30H40ClN3O4/c1-8-18(2)25(33-29(37)38-30(5,6)7)28(36)34(23-17-20(23)4)26(21-14-10-9-11-15-21)27(35)32-24-19(3)13-12-16-22(24)31/h9-16,18,20,23,25-26H,8,17H2,1-7H3,(H,32,35)(H,33,37)
InChIKeyOYOHWHMRCGQVCG-UHFFFAOYSA-N
MW542.12 g/mol
LogP6.50
Rot. Bonds9

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023642) has the molecular formula C30H40ClN3O4 and a molecular weight of 542.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18023642
Molecular FormulaC30H40ClN3O4
Molecular Weight542.12 g/mol
Exact Mass541.27
IUPAC Nametert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1)C1CC1C
InChIInChI=1S/C30H40ClN3O4/c1-8-18(2)25(33-29(37)38-30(5,6)7)28(36)34(23-17-20(23)4)26(21-14-10-9-11-15-21)27(35)32-24-19(3)13-12-16-22(24)31/h9-16,18,20,23,25-26H,8,17H2,1-7H3,(H,32,35)(H,33,37)
InChIKeyOYOHWHMRCGQVCG-UHFFFAOYSA-N
XLogP6.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012243
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-[[1-(2,6-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023880
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023730
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040922
tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024527
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038177
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021078
tert-butyl N-[4-amino-1-[[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052292
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026252
tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1)C1CC1C.
What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OYOHWHMRCGQVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN3O4/c1-8-18(2)25(33-29(37)38-30(5,6)7)28(36)34(23-17-20(23)4)26(21-14-10-9-11-15-21)27(35)32-24-19(3)13-12-16-22(24)31/h9-16,18,20,23,25-26H,8,17H2,1-7H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 542.12 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).