methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

C23H30N4O8 — CID 18061342

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(O)c1
InChIInChI=1S/C23H30N4O8/c1-6-27(21(32)16(10-11-17(24)29)26-22(33)35-23(2,3)4)19(14-8-7-9-15(28)12-14)20(31)25-13-18(30)34-5/h1,7-9,12,16,19,28H,10-11,13H2,2-5H3,(H2,24,29)(H,25,31)(H,26,33)
InChIKeyNHPUZXREIUQCHF-UHFFFAOYSA-N
MW490.51 g/mol
LogP0.30
Rot. Bonds10

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18061342) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
PubChem CID18061342
Molecular FormulaC23H30N4O8
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(O)c1
InChIInChI=1S/C23H30N4O8/c1-6-27(21(32)16(10-11-17(24)29)26-22(33)35-23(2,3)4)19(14-8-7-9-15(28)12-14)20(31)25-13-18(30)34-5/h1,7-9,12,16,19,28H,10-11,13H2,2-5H3,(H2,24,29)(H,25,31)(H,26,33)
InChIKeyNHPUZXREIUQCHF-UHFFFAOYSA-N
XLogP0.30
TPSA177.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061332
methyl 2-[[2-[ethynyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18067042
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18065617
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18061522
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061304
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061533
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060760
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027130
tert-butyl N-[4-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049939
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate
CID 18061552
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061424
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027134

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate (CID 18061342) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(O)c1.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?
The InChIKey is NHPUZXREIUQCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O8/c1-6-27(21(32)16(10-11-17(24)29)26-22(33)35-23(2,3)4)19(14-8-7-9-15(28)12-14)20(31)25-13-18(30)34-5/h1,7-9,12,16,19,28H,10-11,13H2,2-5H3,(H2,24,29)(H,25,31)(H,26,33).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 490.51 g/mol, XLogP of 0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18061342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).