tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate

C23H37N3O4 — CID 18015297

IUPACtert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1C)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-8-9-10-14-24-21(28)20(18-13-11-12-16(2)17(18)3)26(7)19(27)15-25-22(29)30-23(4,5)6/h11-13,20H,8-10,14-15H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyTUGBMFAMGVQLBD-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.63
Rot. Bonds9

About tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate (PubChem CID 18015297) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
PubChem CID18015297
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1cccc(C)c1C)N(C)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N3O4/c1-8-9-10-14-24-21(28)20(18-13-11-12-16(2)17(18)3)26(7)19(27)15-25-22(29)30-23(4,5)6/h11-13,20H,8-10,14-15H2,1-7H3,(H,24,28)(H,25,29)
InChIKeyTUGBMFAMGVQLBD-UHFFFAOYSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[ethyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015552
tert-butyl N-[2-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038382
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015579
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011875
tert-butyl N-[2-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015085
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037527
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057192
tert-butyl N-[1-[tert-butyl-[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046932
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate (CID 18015297) is tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate is CCCCCNC(=O)C(c1cccc(C)c1C)N(C)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
The InChIKey is TUGBMFAMGVQLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-8-9-10-14-24-21(28)20(18-13-11-12-16(2)17(18)3)26(7)19(27)15-25-22(29)30-23(4,5)6/h11-13,20H,8-10,14-15H2,1-7H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).