tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

C26H43N3O4 — CID 18018942

IUPACtert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C26H43N3O4/c1-8-11-12-17-27-24(31)23(21-15-13-20(10-3)14-16-21)29(19(4)9-2)22(30)18-28-25(32)33-26(5,6)7/h13-16,19,23H,8-12,17-18H2,1-7H3,(H,27,31)(H,28,32)
InChIKeyGAJAOCBEPYKAPM-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.75
Rot. Bonds12

About tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018942) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018942
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Nametert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C26H43N3O4/c1-8-11-12-17-27-24(31)23(21-15-13-20(10-3)14-16-21)29(19(4)9-2)22(30)18-28-25(32)33-26(5,6)7/h13-16,19,23H,8-12,17-18H2,1-7H3,(H,27,31)(H,28,32)
InChIKeyGAJAOCBEPYKAPM-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.75
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-[butan-2-yl-[2-(butylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 18018790
tert-butyl N-[2-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015522
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019015
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047440
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-[2-[butan-2-yl-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018879
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030340
tert-butyl N-[2-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019794
tert-butyl N-[1-[cyclobutyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023502
tert-butyl N-[2-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017382
tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18018942) is tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is CCCCCNC(=O)C(c1ccc(CC)cc1)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is GAJAOCBEPYKAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-8-11-12-17-27-24(31)23(21-15-13-20(10-3)14-16-21)29(19(4)9-2)22(30)18-28-25(32)33-26(5,6)7/h13-16,19,23H,8-12,17-18H2,1-7H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butan-2-yl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 461.65 g/mol, XLogP of 4.75, 12 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-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).