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

C25H37N3O5S — CID 18027325

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C25H37N3O5S/c1-8-10-14-26-22(30)21(18-11-12-20(29)17(3)16-18)28(9-2)23(31)19(13-15-34-7)27-24(32)33-25(4,5)6/h2,11-12,16,19,21,29H,8,10,13-15H2,1,3-7H3,(H,26,30)(H,27,32)
InChIKeyQCGMVWYKPIWEQG-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.72
Rot. Bonds11

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

tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027325) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18027325
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1
InChIInChI=1S/C25H37N3O5S/c1-8-10-14-26-22(30)21(18-11-12-20(29)17(3)16-18)28(9-2)23(31)19(13-15-34-7)27-24(32)33-25(4,5)6/h2,11-12,16,19,21,29H,8,10,13-15H2,1,3-7H3,(H,26,30)(H,27,32)
InChIKeyQCGMVWYKPIWEQG-UHFFFAOYSA-N
XLogP3.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
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

tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027130
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027207
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027278
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027897
tert-butyl N-[1-[tert-butyl-[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029845
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027565
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030461
tert-butyl N-[4-amino-1-[ethynyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18050126
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027850
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027161
tert-butyl N-[1-[butan-2-yl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030458
tert-butyl N-[1-[[2-(butylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027325) is tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)NCCCC)c1ccc(O)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QCGMVWYKPIWEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-8-10-14-26-22(30)21(18-11-12-20(29)17(3)16-18)28(9-2)23(31)19(13-15-34-7)27-24(32)33-25(4,5)6/h2,11-12,16,19,21,29H,8,10,13-15H2,1,3-7H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 491.65 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).