tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H49N3O4S — CID 18031152

IUPACtert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H49N3O4S/c1-8-11-13-15-22-34(29(36)26(20-23-39-7)33-30(37)38-31(4,5)6)27(28(35)32-21-14-12-9-2)25-18-16-24(10-3)17-19-25/h3,16-19,26-27H,8-9,11-15,20-23H2,1-2,4-7H3,(H,32,35)(H,33,37)
InChIKeyUYKFXSNUBAPOGJ-UHFFFAOYSA-N
MW559.82 g/mol
LogP6.07
Rot. Bonds17

About tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18031152) has the molecular formula C31H49N3O4S and a molecular weight of 559.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID18031152
Molecular FormulaC31H49N3O4S
Molecular Weight559.82 g/mol
Exact Mass559.34
IUPAC Nametert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H49N3O4S/c1-8-11-13-15-22-34(29(36)26(20-23-39-7)33-30(37)38-31(4,5)6)27(28(35)32-21-14-12-9-2)25-18-16-24(10-3)17-19-25/h3,16-19,26-27H,8-9,11-15,20-23H2,1-2,4-7H3,(H,32,35)(H,33,37)
InChIKeyUYKFXSNUBAPOGJ-UHFFFAOYSA-N
XLogP6.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.82
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030012
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031148
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-pentylamino]butan-2-yl]carbamate
CID 18030477
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031158
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031153
tert-butyl N-[1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030565
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030642
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030865
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028632
methyl 2-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18031147
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057087
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18031152) is tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCCCCC)N(CCCCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UYKFXSNUBAPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O4S/c1-8-11-13-15-22-34(29(36)26(20-23-39-7)33-30(37)38-31(4,5)6)27(28(35)32-21-14-12-9-2)25-18-16-24(10-3)17-19-25/h3,16-19,26-27H,8-9,11-15,20-23H2,1-2,4-7H3,(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 559.82 g/mol, XLogP of 6.07, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18031152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).