tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

C23H37N3O4 — CID 18018790

IUPACtert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C23H37N3O4/c1-7-9-15-24-21(28)20(18-13-11-10-12-14-18)26(17(3)8-2)19(27)16-25-22(29)30-23(4,5)6/h10-14,17,20H,7-9,15-16H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyILUYCJWESLSISM-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.80
Rot. Bonds10

About tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018790) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018790
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C23H37N3O4/c1-7-9-15-24-21(28)20(18-13-11-10-12-14-18)26(17(3)8-2)19(27)16-25-22(29)30-23(4,5)6/h10-14,17,20H,7-9,15-16H2,1-6H3,(H,24,28)(H,25,29)
InChIKeyILUYCJWESLSISM-UHFFFAOYSA-N
XLogP3.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.80
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-[butan-2-yl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018852
tert-butyl N-[2-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015085
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019015
tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018942
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019060
tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035892
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl N-[2-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017395
tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018879
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate (CID 18018790) is tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is CCCCNC(=O)C(c1ccccc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is ILUYCJWESLSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-7-9-15-24-21(28)20(18-13-11-10-12-14-18)26(17(3)8-2)19(27)16-25-22(29)30-23(4,5)6/h10-14,17,20H,7-9,15-16H2,1-6H3,(H,24,28)(H,25,29).
What are the key properties of tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).