tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C24H38N4O7 — CID 18051012

IUPACtert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1O)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O7/c1-5-6-9-12-26-21(32)20(16-10-7-8-11-18(16)30)28(13-14-29)22(33)17(15-19(25)31)27-23(34)35-24(2,3)4/h7-8,10-11,17,20,29-30H,5-6,9,12-15H2,1-4H3,(H2,25,31)(H,26,32)(H,27,34)
InChIKeyZEOGOBJGUFRMBM-UHFFFAOYSA-N
MW494.59 g/mol
LogP1.33
Rot. Bonds13

About tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051012) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051012
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Nametert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1ccccc1O)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H38N4O7/c1-5-6-9-12-26-21(32)20(16-10-7-8-11-18(16)30)28(13-14-29)22(33)17(15-19(25)31)27-23(34)35-24(2,3)4/h7-8,10-11,17,20,29-30H,5-6,9,12-15H2,1-4H3,(H2,25,31)(H,26,32)(H,27,34)
InChIKeyZEOGOBJGUFRMBM-UHFFFAOYSA-N
XLogP1.33
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051295
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028212
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-[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-1,4-dioxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]butan-2-yl]carbamate
CID 18051282
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-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18054702
tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050727
tert-butyl N-[4-amino-1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054057
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049017
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051190
tert-butyl N-[4-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051372

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccccc1O)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is ZEOGOBJGUFRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-5-6-9-12-26-21(32)20(16-10-7-8-11-18(16)30)28(13-14-29)22(33)17(15-19(25)31)27-23(34)35-24(2,3)4/h7-8,10-11,17,20,29-30H,5-6,9,12-15H2,1-4H3,(H2,25,31)(H,26,32)(H,27,34).
What are the key properties of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 1.33, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).