tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H39N3O5 — CID 18044334

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O
InChIInChI=1S/C26H39N3O5/c1-11-29(23(32)19(15-16(2)3)27-24(33)34-26(8,9)10)20(22(31)28-25(5,6)7)18-14-12-13-17(4)21(18)30/h1,12-14,16,19-20,30H,15H2,2-10H3,(H,27,33)(H,28,31)
InChIKeyCDTIWSBDCORQJR-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044334) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044334
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O
InChIInChI=1S/C26H39N3O5/c1-11-29(23(32)19(15-16(2)3)27-24(33)34-26(8,9)10)20(22(31)28-25(5,6)7)18-14-12-13-17(4)21(18)30/h1,12-14,16,19-20,30H,15H2,2-10H3,(H,27,33)(H,28,31)
InChIKeyCDTIWSBDCORQJR-UHFFFAOYSA-N
XLogP4.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.02
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-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044340
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044336
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044229
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044370
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044319
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048324
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213076
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044403
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032935
tert-butyl N-[5-amino-1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061436
methyl 2-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]acetate
CID 18067147
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058869

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044334) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1O.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CDTIWSBDCORQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-11-29(23(32)19(15-16(2)3)27-24(33)34-26(8,9)10)20(22(31)28-25(5,6)7)18-14-12-13-17(4)21(18)30/h1,12-14,16,19-20,30H,15H2,2-10H3,(H,27,33)(H,28,31).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 473.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).