tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

C24H38N4O6 — CID 18051295

IUPACtert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O6/c1-6-8-13-26-21(31)20(16-11-9-10-12-18(16)29)28(14-7-2)22(32)17(15-19(25)30)27-23(33)34-24(3,4)5/h9-12,17,20,29H,6-8,13-15H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33)
InChIKeyMAGHHZQELNSURM-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.36
Rot. Bonds12

About tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051295) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051295
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Nametert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O6/c1-6-8-13-26-21(31)20(16-11-9-10-12-18(16)29)28(14-7-2)22(32)17(15-19(25)30)27-23(33)34-24(3,4)5/h9-12,17,20,29H,6-8,13-15H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33)
InChIKeyMAGHHZQELNSURM-UHFFFAOYSA-N
XLogP2.36
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051012
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18053872
tert-butyl N-[4-amino-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068395
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050725
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054145
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045310
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054535
tert-butyl N-[4-amino-1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052887
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055285
tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18051295) is tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCNC(=O)C(c1ccccc1O)N(CCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is MAGHHZQELNSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O6/c1-6-8-13-26-21(31)20(16-11-9-10-12-18(16)29)28(14-7-2)22(32)17(15-19(25)30)27-23(33)34-24(3,4)5/h9-12,17,20,29H,6-8,13-15H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 478.59 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).