tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C28H47N3O4 — CID 18022930

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(CC)cc1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C28H47N3O4/c1-9-13-18-29-25(32)24(22-16-14-21(12-4)15-17-22)31(19-10-2)26(33)23(20(5)11-3)30-27(34)35-28(6,7)8/h14-17,20,23-24H,9-13,18-19H2,1-8H3,(H,29,32)(H,30,34)
InChIKeyBJMFVAPLTXVIIO-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.38
Rot. Bonds13

About tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022930) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18022930
Molecular FormulaC28H47N3O4
Molecular Weight489.70 g/mol
Exact Mass489.36
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccc(CC)cc1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C28H47N3O4/c1-9-13-18-29-25(32)24(22-16-14-21(12-4)15-17-22)31(19-10-2)26(33)23(20(5)11-3)30-27(34)35-28(6,7)8/h14-17,20,23-24H,9-13,18-19H2,1-8H3,(H,29,32)(H,30,34)
InChIKeyBJMFVAPLTXVIIO-UHFFFAOYSA-N
XLogP5.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.38
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-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025435
tert-butyl N-[3-methyl-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopentan-2-yl]carbamate
CID 18026262
tert-butyl N-[1-[2-hydroxyethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022557
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014095
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-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021221
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026470
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026185
tert-butyl N-[1-[ethyl-[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021218
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042505
tert-butyl N-[1-[ethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021072

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022930) is tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCNC(=O)C(c1ccc(CC)cc1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BJMFVAPLTXVIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O4/c1-9-13-18-29-25(32)24(22-16-14-21(12-4)15-17-22)31(19-10-2)26(33)23(20(5)11-3)30-27(34)35-28(6,7)8/h14-17,20,23-24H,9-13,18-19H2,1-8H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 489.70 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).