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

C28H45N3O4 — CID 18046313

IUPACtert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C28H45N3O4/c1-17(2)13-23(30-27(34)35-28(7,8)9)26(33)31(22-11-10-12-22)24(25(32)29-18(3)4)21-15-19(5)14-20(6)16-21/h14-18,22-24H,10-13H2,1-9H3,(H,29,32)(H,30,34)
InChIKeyXAUVDPIPFLYGDY-UHFFFAOYSA-N
MW487.69 g/mol
LogP5.19
Rot. Bonds9

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

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046313) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046313
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Nametert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1
InChIInChI=1S/C28H45N3O4/c1-17(2)13-23(30-27(34)35-28(7,8)9)26(33)31(22-11-10-12-22)24(25(32)29-18(3)4)21-15-19(5)14-20(6)16-21/h14-18,22-24H,10-13H2,1-9H3,(H,29,32)(H,30,34)
InChIKeyXAUVDPIPFLYGDY-UHFFFAOYSA-N
XLogP5.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046193
ethyl 3-[[2-[cyclopropyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18045186
tert-butyl N-[1-[cyclopropyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214065
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046213
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044318
tert-butyl N-[1-[cyclopropyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045056
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046149
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046421
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046268
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-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045009
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-cyclobutylamino]-2-(3,5-dimethylphenyl)acetyl]amino]acetate
CID 18063427

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)NC(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1.
What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XAUVDPIPFLYGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-17(2)13-23(30-27(34)35-28(7,8)9)26(33)31(22-11-10-12-22)24(25(32)29-18(3)4)21-15-19(5)14-20(6)16-21/h14-18,22-24H,10-13H2,1-9H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 487.69 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).