tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

C25H40N4O5 — CID 18049481

IUPACtert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O5/c1-9-10-17(4)27-22(31)21(18-12-11-15(2)13-16(18)3)29(8)23(32)19(14-20(26)30)28-24(33)34-25(5,6)7/h11-13,17,19,21H,9-10,14H2,1-8H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyKUHQCTRWTAIBJB-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.88
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049481) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049481
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Nametert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H40N4O5/c1-9-10-17(4)27-22(31)21(18-12-11-15(2)13-16(18)3)29(8)23(32)19(14-20(26)30)28-24(33)34-25(5,6)7/h11-13,17,19,21H,9-10,14H2,1-8H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyKUHQCTRWTAIBJB-UHFFFAOYSA-N
XLogP2.88
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049346
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060880
tert-butyl N-[4-amino-1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049301
tert-butyl N-[4-amino-1-[tert-butyl-[1-(2,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052676
tert-butyl N-[4-amino-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049556
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064586
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062876
tert-butyl N-[4-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051626
tert-butyl N-[5-amino-1-[methyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18060716
tert-butyl N-[5-amino-1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063446
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065441
tert-butyl N-[4-amino-1-[tert-butyl-[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052615

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049481) is tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1C)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is KUHQCTRWTAIBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-9-10-17(4)27-22(31)21(18-12-11-15(2)13-16(18)3)29(8)23(32)19(14-20(26)30)28-24(33)34-25(5,6)7/h11-13,17,19,21H,9-10,14H2,1-8H3,(H2,26,30)(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).