[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C19H26N2O7S — CID 29433378

IUPAC[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESC[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C19H26N2O7S/c1-13(19(23)21-14-5-2-3-6-14)28-18(22)12-20-29(24,25)15-7-8-16-17(11-15)27-10-4-9-26-16/h7-8,11,13-14,20H,2-6,9-10,12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyOUKIDJPAOUCEOU-CYBMUJFWSA-N
MW426.49 g/mol
LogP1.12
Rot. Bonds7

About [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 29433378) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID29433378
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Name[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESC[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCCC1
InChIInChI=1S/C19H26N2O7S/c1-13(19(23)21-14-5-2-3-6-14)28-18(22)12-20-29(24,25)15-7-8-16-17(11-15)27-10-4-9-26-16/h7-8,11,13-14,20H,2-6,9-10,12H2,1H3,(H,21,23)/t13-/m1/s1
InChIKeyOUKIDJPAOUCEOU-CYBMUJFWSA-N
XLogP1.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349310
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906445
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312176
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 22108969
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 129421473
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55373201
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900365

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 29433378) is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is C[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)NC1CCCC1.
What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is OUKIDJPAOUCEOU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-13(19(23)21-14-5-2-3-6-14)28-18(22)12-20-29(24,25)15-7-8-16-17(11-15)27-10-4-9-26-16/h7-8,11,13-14,20H,2-6,9-10,12H2,1H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 426.49 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 29433378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).