tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H42N4O6 — CID 18052654

IUPACtert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O6/c1-18-10-11-20(16-19(18)2)25(26(36)32-21-12-14-22(39-9)15-13-21)34(29(3,4)5)27(37)23(17-24(31)35)33-28(38)40-30(6,7)8/h10-16,23,25H,17H2,1-9H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyFPQMALABUZFEBL-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.39
Rot. Bonds9

About tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052654) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052654
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Nametert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H42N4O6/c1-18-10-11-20(16-19(18)2)25(26(36)32-21-12-14-22(39-9)15-13-21)34(29(3,4)5)27(37)23(17-24(31)35)33-28(38)40-30(6,7)8/h10-16,23,25H,17H2,1-9H3,(H2,31,35)(H,32,36)(H,33,38)
InChIKeyFPQMALABUZFEBL-UHFFFAOYSA-N
XLogP4.39
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052369
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046999
tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052645
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-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035494
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035389
tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053809
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-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051511
tert-butyl N-[5-amino-1-[tert-butyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064053
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214991
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-methylamino]-2-(3,4-dimethylphenyl)acetyl]amino]acetate
CID 18049522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052654) is tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)c(C)c2)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is FPQMALABUZFEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-18-10-11-20(16-19(18)2)25(26(36)32-21-12-14-22(39-9)15-13-21)34(29(3,4)5)27(37)23(17-24(31)35)33-28(38)40-30(6,7)8/h10-16,23,25H,17H2,1-9H3,(H2,31,35)(H,32,36)(H,33,38).
What are the key properties of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 554.69 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).