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

C24H38N4O5 — CID 18049346

IUPACtert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O5/c1-8-9-16(3)26-21(30)20(17-12-10-15(2)11-13-17)28(7)22(31)18(14-19(25)29)27-23(32)33-24(4,5)6/h10-13,16,18,20H,8-9,14H2,1-7H3,(H2,25,29)(H,26,30)(H,27,32)
InChIKeyFLXBNTCHQPZFQQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.57
Rot. Bonds10

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

tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049346) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049346
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Nametert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)cc1)N(C)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O5/c1-8-9-16(3)26-21(30)20(17-12-10-15(2)11-13-17)28(7)22(31)18(14-19(25)29)27-23(32)33-24(4,5)6/h10-13,16,18,20H,8-9,14H2,1-7H3,(H2,25,29)(H,26,30)(H,27,32)
InChIKeyFLXBNTCHQPZFQQ-UHFFFAOYSA-N
XLogP2.57
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-amino-1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049345
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-[4-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049481
tert-butyl N-[1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026546
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-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049628
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054221
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-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051146
tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061886
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1)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-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is FLXBNTCHQPZFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-8-9-16(3)26-21(30)20(17-12-10-15(2)11-13-17)28(7)22(31)18(14-19(25)29)27-23(32)33-24(4,5)6/h10-13,16,18,20H,8-9,14H2,1-7H3,(H2,25,29)(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 2.57, 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-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).