tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate

C26H40N4O6 — CID 18051043

IUPACtert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H40N4O6/c1-17-9-8-10-18(15-17)22(23(33)28-19-11-6-5-7-12-19)30(13-14-31)24(34)20(16-21(27)32)29-25(35)36-26(2,3)4/h8-10,15,19-20,22,31H,5-7,11-14,16H2,1-4H3,(H2,27,32)(H,28,33)(H,29,35)
InChIKeyCFMWJZMJNDWFRI-UHFFFAOYSA-N
MW504.63 g/mol
LogP2.07
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051043) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18051043
Molecular FormulaC26H40N4O6
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Nametert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCc1cccc(C(C(=O)NC2CCCCC2)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H40N4O6/c1-17-9-8-10-18(15-17)22(23(33)28-19-11-6-5-7-12-19)30(13-14-31)24(34)20(16-21(27)32)29-25(35)36-26(2,3)4/h8-10,15,19-20,22,31H,5-7,11-14,16H2,1-4H3,(H2,27,32)(H,28,33)(H,29,35)
InChIKeyCFMWJZMJNDWFRI-UHFFFAOYSA-N
XLogP2.07
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051073
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033943
tert-butyl N-[4-amino-1-[butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052753
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054748
tert-butyl N-[4-amino-1-[tert-butyl-[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052468
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056863
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053923
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051553
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054418
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045298
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011098
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051043) is tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is CFMWJZMJNDWFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-17-9-8-10-18(15-17)22(23(33)28-19-11-6-5-7-12-19)30(13-14-31)24(34)20(16-21(27)32)29-25(35)36-26(2,3)4/h8-10,15,19-20,22,31H,5-7,11-14,16H2,1-4H3,(H2,27,32)(H,28,33)(H,29,35).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 2.07, 10 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-(cyclohexylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).