tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C25H40N4O5 — CID 18051443

IUPACtert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C25H40N4O5/c1-9-10-29(23(32)19(14-20(26)30)28-24(33)34-25(6,7)8)21(22(31)27-15(2)3)18-12-16(4)11-17(5)13-18/h11-13,15,19,21H,9-10,14H2,1-8H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyALXSLTVVULFLNC-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.88
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051443) 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-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051443
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Nametert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C25H40N4O5/c1-9-10-29(23(32)19(14-20(26)30)28-24(33)34-25(6,7)8)21(22(31)27-15(2)3)18-12-16(4)11-17(5)13-18/h11-13,15,19,21H,9-10,14H2,1-8H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyALXSLTVVULFLNC-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-[heptyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054473
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062723
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035768
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-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052872
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050018
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18051337
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-octylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18054877
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052298
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-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049737
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18049747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is CCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ALXSLTVVULFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-9-10-29(23(32)19(14-20(26)30)28-24(33)34-25(6,7)8)21(22(31)27-15(2)3)18-12-16(4)11-17(5)13-18/h11-13,15,19,21H,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-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-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-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).