tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H45N3O4 — CID 18045818

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C27H45N3O4/c1-11-15-30(25(32)21(16-17(2)3)29-26(33)34-27(8,9)10)23(24(31)28-18(4)5)22-19(6)13-12-14-20(22)7/h12-14,17-18,21,23H,11,15-16H2,1-10H3,(H,28,31)(H,29,33)
InChIKeyBIWDSQXAHYXAQA-UHFFFAOYSA-N
MW475.67 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045818) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045818
Molecular FormulaC27H45N3O4
Molecular Weight475.67 g/mol
Exact Mass475.34
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C
InChIInChI=1S/C27H45N3O4/c1-11-15-30(25(32)21(16-17(2)3)29-26(33)34-27(8,9)10)23(24(31)28-18(4)5)22-19(6)13-12-14-20(22)7/h12-14,17-18,21,23H,11,15-16H2,1-10H3,(H,28,31)(H,29,33)
InChIKeyBIWDSQXAHYXAQA-UHFFFAOYSA-N
XLogP5.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045820
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028718
methyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]acetate
CID 18047257
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045535
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047823
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036983
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049248
tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047183
tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017318
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014183
tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066053
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045818) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1c(C)cccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BIWDSQXAHYXAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-11-15-30(25(32)21(16-17(2)3)29-26(33)34-27(8,9)10)23(24(31)28-18(4)5)22-19(6)13-12-14-20(22)7/h12-14,17-18,21,23H,11,15-16H2,1-10H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).