tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C25H36N4O6 — CID 18061332

IUPACtert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1
InChIInChI=1S/C25H36N4O6/c1-6-8-9-15-27-22(32)21(17-11-10-12-18(30)16-17)29(7-2)23(33)19(13-14-20(26)31)28-24(34)35-25(3,4)5/h2,10-12,16,19,21,30H,6,8-9,13-15H2,1,3-5H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyKUBRJEFCTJSOGL-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.32
Rot. Bonds12

About tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061332) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061332
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Nametert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1
InChIInChI=1S/C25H36N4O6/c1-6-8-9-15-27-22(32)21(17-11-10-12-18(30)16-17)29(7-2)23(33)19(13-14-20(26)31)28-24(34)35-25(3,4)5/h2,10-12,16,19,21,30H,6,8-9,13-15H2,1,3-5H3,(H2,26,31)(H,27,32)(H,28,34)
InChIKeyKUBRJEFCTJSOGL-UHFFFAOYSA-N
XLogP2.32
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18061342
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-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062187
tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063612
tert-butyl N-[1-[ethynyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032802
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
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-[4-amino-1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053922
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064184
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-propan-2-ylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028842
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propylamino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18062766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061332) is tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is KUBRJEFCTJSOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-6-8-9-15-27-22(32)21(17-11-10-12-18(30)16-17)29(7-2)23(33)19(13-14-20(26)31)28-24(34)35-25(3,4)5/h2,10-12,16,19,21,30H,6,8-9,13-15H2,1,3-5H3,(H2,26,31)(H,27,32)(H,28,34).
What are the key properties of tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[ethynyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).