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

C23H36N4O5 — CID 18049628

IUPACtert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1
InChIInChI=1S/C23H36N4O5/c1-8-27(19(20(29)25-14(2)3)16-11-9-15(4)10-12-16)21(30)17(13-18(24)28)26-22(31)32-23(5,6)7/h9-12,14,17,19H,8,13H2,1-7H3,(H2,24,28)(H,25,29)(H,26,31)
InChIKeyYTVFIQYCLNEGBG-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.18
Rot. Bonds9

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

tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049628) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049628
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1
InChIInChI=1S/C23H36N4O5/c1-8-27(19(20(29)25-14(2)3)16-11-9-15(4)10-12-16)21(30)17(13-18(24)28)26-22(31)32-23(5,6)7/h9-12,14,17,19H,8,13H2,1-7H3,(H2,24,28)(H,25,29)(H,26,31)
InChIKeyYTVFIQYCLNEGBG-UHFFFAOYSA-N
XLogP2.18
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054473
tert-butyl N-[1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18009728
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051443
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-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061013
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-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061883
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049688
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18049747
tert-butyl N-[4-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052508
tert-butyl N-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is YTVFIQYCLNEGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-8-27(19(20(29)25-14(2)3)16-11-9-15(4)10-12-16)21(30)17(13-18(24)28)26-22(31)32-23(5,6)7/h9-12,14,17,19H,8,13H2,1-7H3,(H2,24,28)(H,25,29)(H,26,31).
What are the key properties of tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 2.18, 9 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-[ethyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).