tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

C26H34N4O6 — CID 18060694

IUPACtert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N4O6/c1-26(2,3)36-25(34)29-20(15-16-21(27)31)24(33)30(4)22(17-9-7-6-8-10-17)23(32)28-18-11-13-19(35-5)14-12-18/h6-14,20,22H,15-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyAUYWNLHNTZCXFT-UHFFFAOYSA-N
MW498.58 g/mol
LogP2.99
Rot. Bonds10

About tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18060694) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18060694
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N4O6/c1-26(2,3)36-25(34)29-20(15-16-21(27)31)24(33)30(4)22(17-9-7-6-8-10-17)23(32)28-18-11-13-19(35-5)14-12-18/h6-14,20,22H,15-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyAUYWNLHNTZCXFT-UHFFFAOYSA-N
XLogP2.99
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060739
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060724
tert-butyl N-[5-amino-1-[cyclobutyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063259
tert-butyl N-[5-amino-1-[heptyl-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065824
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063034
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049354
tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062479
tert-butyl N-[5-amino-1-[butyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064129
tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062401
tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063154
tert-butyl N-[5-amino-1-[[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066124
tert-butyl N-[5-amino-1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18060694) is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is AUYWNLHNTZCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-26(2,3)36-25(34)29-20(15-16-21(27)31)24(33)30(4)22(17-9-7-6-8-10-17)23(32)28-18-11-13-19(35-5)14-12-18/h6-14,20,22H,15-16H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18060694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).