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

C26H40N4O5 — CID 18052298

IUPACtert-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
SMILESCc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C26H40N4O5/c1-14(2)28-23(32)22(18-10-15(3)9-16(4)11-18)30(20-12-17(20)5)24(33)19(13-21(27)31)29-25(34)35-26(6,7)8/h9-11,14,17,19-20,22H,12-13H2,1-8H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyVAFICBRRFDUCMP-UHFFFAOYSA-N
MW488.63 g/mol
LogP2.87
Rot. Bonds9

About 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

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 (PubChem CID 18052298) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID18052298
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Nametert-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
SMILESCc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1
InChIInChI=1S/C26H40N4O5/c1-14(2)28-23(32)22(18-10-15(3)9-16(4)11-18)30(20-12-17(20)5)24(33)19(13-21(27)31)29-25(34)35-26(6,7)8/h9-11,14,17,19-20,22H,12-13H2,1-8H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyVAFICBRRFDUCMP-UHFFFAOYSA-N
XLogP2.87
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052373
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18052311
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052181
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
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063788
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-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035203
tert-butyl N-[1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012278
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052197
tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052186
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046313
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052209

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]-(2-methylcyclopropyl)amino]-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]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052298) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)c1.
What is the InChIKey of 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?
The InChIKey is VAFICBRRFDUCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-14(2)28-23(32)22(18-10-15(3)9-16(4)11-18)30(20-12-17(20)5)24(33)19(13-21(27)31)29-25(34)35-26(6,7)8/h9-11,14,17,19-20,22H,12-13H2,1-8H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 488.63 g/mol, XLogP of 2.87, 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-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylcyclopropyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).