tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H43N3O4 — CID 18044847

IUPACtert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O4/c1-9-12-15-18-30-26(33)25(23-17-14-13-16-22(23)11-3)32(19-10-2)27(34)24(20-21(4)5)31-28(35)36-29(6,7)8/h3,10,13-14,16-17,21,24-25H,2,9,12,15,18-20H2,1,4-8H3,(H,30,33)(H,31,35)
InChIKeyJSRJJYLIULDGBG-UHFFFAOYSA-N
MW497.68 g/mol
LogP4.97
Rot. Bonds13

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044847) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044847
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Nametert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCCC)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H43N3O4/c1-9-12-15-18-30-26(33)25(23-17-14-13-16-22(23)11-3)32(19-10-2)27(34)24(20-21(4)5)31-28(35)36-29(6,7)8/h3,10,13-14,16-17,21,24-25H,2,9,12,15,18-20H2,1,4-8H3,(H,30,33)(H,31,35)
InChIKeyJSRJJYLIULDGBG-UHFFFAOYSA-N
XLogP4.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044843
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044844
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039145
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034017
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049118
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045712
tert-butyl N-[4-amino-1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18049692
tert-butyl N-[1-[butan-2-yl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058812
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[ethyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044847) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCCC)N(CC=C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JSRJJYLIULDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-9-12-15-18-30-26(33)25(23-17-14-13-16-22(23)11-3)32(19-10-2)27(34)24(20-21(4)5)31-28(35)36-29(6,7)8/h3,10,13-14,16-17,21,24-25H,2,9,12,15,18-20H2,1,4-8H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 497.68 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).