tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H41N3O4 — CID 18039132

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H41N3O4/c1-9-12-13-18-29-25(32)24(22-16-14-21(11-3)15-17-22)31(19-10-2)26(33)23(20(4)5)30-27(34)35-28(6,7)8/h3,10,14-17,20,23-24H,2,9,12-13,18-19H2,1,4-8H3,(H,29,32)(H,30,34)
InChIKeyBYKOVMKNJSDYOK-UHFFFAOYSA-N
MW483.65 g/mol
LogP4.58
Rot. Bonds12

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039132) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039132
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C28H41N3O4/c1-9-12-13-18-29-25(32)24(22-16-14-21(11-3)15-17-22)31(19-10-2)26(33)23(20(4)5)30-27(34)35-28(6,7)8/h3,10,14-17,20,23-24H,2,9,12-13,18-19H2,1,4-8H3,(H,29,32)(H,30,34)
InChIKeyBYKOVMKNJSDYOK-UHFFFAOYSA-N
XLogP4.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.58
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-[2-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-2-oxoethyl]carbamate
CID 18016332
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-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039190
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011487
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039415
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021925
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032862
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18033387
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18067617
tert-butyl N-[2-[ethyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18015477
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-1-oxopropan-2-yl]carbamate
CID 18010602
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039132) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CC=C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BYKOVMKNJSDYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-9-12-13-18-29-25(32)24(22-16-14-21(11-3)15-17-22)31(19-10-2)26(33)23(20(4)5)30-27(34)35-28(6,7)8/h3,10,14-17,20,23-24H,2,9,12-13,18-19H2,1,4-8H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 483.65 g/mol, XLogP of 4.58, 12 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-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).