tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H41N3O5 — CID 18040219

IUPACtert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C29H41N3O5/c1-18(2)24(31-28(35)37-29(6,7)8)27(34)32(19(3)4)25(21-12-10-11-20(5)17-21)26(33)30-22-13-15-23(36-9)16-14-22/h10-19,24-25H,1-9H3,(H,30,33)(H,31,35)
InChIKeyOUWBBVZLMTZJDA-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.47
Rot. Bonds9

About tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040219) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18040219
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1
InChIInChI=1S/C29H41N3O5/c1-18(2)24(31-28(35)37-29(6,7)8)27(34)32(19(3)4)25(21-12-10-11-20(5)17-21)26(33)30-22-13-15-23(36-9)16-14-22/h10-19,24-25H,1-9H3,(H,30,33)(H,31,35)
InChIKeyOUWBBVZLMTZJDA-UHFFFAOYSA-N
XLogP5.47
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-methyl-1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxobutan-2-yl]carbamate
CID 18040216
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045919
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040429
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025684
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040336
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023974
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042814
tert-butyl N-[1-[butan-2-yl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041599
tert-butyl N-[1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011716
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040338
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040306
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013714

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040219) is tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OUWBBVZLMTZJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-18(2)24(31-28(35)37-29(6,7)8)27(34)32(19(3)4)25(21-12-10-11-20(5)17-21)26(33)30-22-13-15-23(36-9)16-14-22/h10-19,24-25H,1-9H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).