tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C29H40N4O6 — CID 18063034

IUPACtert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C29H40N4O6/c1-18(2)33(27(36)23(16-17-24(30)34)32-28(37)39-29(4,5)6)25(20-10-8-19(3)9-11-20)26(35)31-21-12-14-22(38-7)15-13-21/h8-15,18,23,25H,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyZANSZNCYWJVECL-UHFFFAOYSA-N
MW540.66 g/mol
LogP4.08
Rot. Bonds11

About tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063034) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063034
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Nametert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C29H40N4O6/c1-18(2)33(27(36)23(16-17-24(30)34)32-28(37)39-29(4,5)6)25(20-10-8-19(3)9-11-20)26(35)31-21-12-14-22(38-7)15-13-21/h8-15,18,23,25H,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyZANSZNCYWJVECL-UHFFFAOYSA-N
XLogP4.08
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051664
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060694
tert-butyl N-[1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214826
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-[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-(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-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065989
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034624
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is ZANSZNCYWJVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-18(2)33(27(36)23(16-17-24(30)34)32-28(37)39-29(4,5)6)25(20-10-8-19(3)9-11-20)26(35)31-21-12-14-22(38-7)15-13-21/h8-15,18,23,25H,16-17H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 4.08, 11 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)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).