tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C26H37N3O4S — CID 18057669

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C26H37N3O4S/c1-8-17-12-9-10-15-19(17)21(22(30)28-25(2,3)4)29(18-13-11-14-18)23(31)20(16-34)27-24(32)33-26(5,6)7/h1,9-10,12,15,18,20-21,34H,11,13-14,16H2,2-7H3,(H,27,32)(H,28,30)
InChIKeyIOHXGGRDZGKJIU-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18057669) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18057669
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C26H37N3O4S/c1-8-17-12-9-10-15-19(17)21(22(30)28-25(2,3)4)29(18-13-11-14-18)23(31)20(16-34)27-24(32)33-26(5,6)7/h1,9-10,12,15,18,20-21,34H,11,13-14,16H2,2-7H3,(H,27,32)(H,28,30)
InChIKeyIOHXGGRDZGKJIU-UHFFFAOYSA-N
XLogP3.83
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxopropan-2-yl]carbamate
CID 18012069
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010929
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046268
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215160
tert-butyl N-[1-[cyclobutyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029168
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046554
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057578
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029174
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057959
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057955
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057583
tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18057669) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is IOHXGGRDZGKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-8-17-12-9-10-15-19(17)21(22(30)28-25(2,3)4)29(18-13-11-14-18)23(31)20(16-34)27-24(32)33-26(5,6)7/h1,9-10,12,15,18,20-21,34H,11,13-14,16H2,2-7H3,(H,27,32)(H,28,30).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 487.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-cyclobutylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18057669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).