tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate

C26H42N4O6 — CID 18051146

IUPACtert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O6/c1-7-9-17(3)28-23(33)22(19-12-10-18(8-2)11-13-19)30(14-15-31)24(34)20(16-21(27)32)29-25(35)36-26(4,5)6/h10-13,17,20,22,31H,7-9,14-16H2,1-6H3,(H2,27,32)(H,28,33)(H,29,35)
InChIKeyJOCHYQYTNGIAND-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.18
Rot. Bonds13

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

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051146) has the molecular formula C26H42N4O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051146
Molecular FormulaC26H42N4O6
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Nametert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H42N4O6/c1-7-9-17(3)28-23(33)22(19-12-10-18(8-2)11-13-19)30(14-15-31)24(34)20(16-21(27)32)29-25(35)36-26(4,5)6/h10-13,17,20,22,31H,7-9,14-16H2,1-6H3,(H2,27,32)(H,28,33)(H,29,35)
InChIKeyJOCHYQYTNGIAND-UHFFFAOYSA-N
XLogP2.18
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053426
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051071
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037466
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063116
tert-butyl N-[4-amino-1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052811
tert-butyl N-[4-amino-1-[methyl-[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049346
tert-butyl N-[4-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051626
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212058
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18068243
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18034166

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051146) is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(CC)cc1)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-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is JOCHYQYTNGIAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O6/c1-7-9-17(3)28-23(33)22(19-12-10-18(8-2)11-13-19)30(14-15-31)24(34)20(16-21(27)32)29-25(35)36-26(4,5)6/h10-13,17,20,22,31H,7-9,14-16H2,1-6H3,(H2,27,32)(H,28,33)(H,29,35).
What are the key properties of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 506.64 g/mol, XLogP of 2.18, 13 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-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).