tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

C24H33N3O5 — CID 18015838

IUPACtert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O
InChIInChI=1S/C24H33N3O5/c1-6-27(19(28)15-25-23(31)32-24(3,4)5)20(18-14-10-11-16(2)21(18)29)22(30)26-17-12-8-7-9-13-17/h1,10-11,14,17,20,29H,7-9,12-13,15H2,2-5H3,(H,25,31)(H,26,30)
InChIKeyRAUNIZWLXHDISP-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (PubChem CID 18015838) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
PubChem CID18015838
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
SMILESC#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O
InChIInChI=1S/C24H33N3O5/c1-6-27(19(28)15-25-23(31)32-24(3,4)5)20(18-14-10-11-16(2)21(18)29)22(30)26-17-12-8-7-9-13-17/h1,10-11,14,17,20,29H,7-9,12-13,15H2,2-5H3,(H,25,31)(H,26,30)
InChIKeyRAUNIZWLXHDISP-UHFFFAOYSA-N
XLogP3.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015778
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18015846
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020113
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015842
tert-butyl N-[2-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015836
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015208
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-2-oxoethyl]carbamate
CID 18018148
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032968
tert-butyl N-[2-[cyclobutyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18017828
ethyl 3-[[2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(2-methylphenyl)acetyl]amino]propanoate
CID 18015696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate (CID 18015838) is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is C#CN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cccc(C)c1O.
What is the InChIKey of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
The InChIKey is RAUNIZWLXHDISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-6-27(19(28)15-25-23(31)32-24(3,4)5)20(18-14-10-11-16(2)21(18)29)22(30)26-17-12-8-7-9-13-17/h1,10-11,14,17,20,29H,7-9,12-13,15H2,2-5H3,(H,25,31)(H,26,30).
What are the key properties of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18015838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).