(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid

C17H22N2O7S — CID 119365853

IUPAC(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O7S/c1-11(16(20)19-7-2-4-13(19)17(21)22)18-27(23,24)12-5-6-14-15(10-12)26-9-3-8-25-14/h5-6,10-11,13,18H,2-4,7-9H2,1H3,(H,21,22)/t11?,13-/m0/s1
InChIKeyYBDVMJHHCFKDBK-YUZLPWPTSA-N
MW398.44 g/mol
LogP0.59
Rot. Bonds5

About (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365853) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365853
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O7S/c1-11(16(20)19-7-2-4-13(19)17(21)22)18-27(23,24)12-5-6-14-15(10-12)26-9-3-8-25-14/h5-6,10-11,13,18H,2-4,7-9H2,1H3,(H,21,22)/t11?,13-/m0/s1
InChIKeyYBDVMJHHCFKDBK-YUZLPWPTSA-N
XLogP0.59
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354758
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119492385
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119492384
1-[2-[(4-chlorophenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid
CID 119176050
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119486329
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 119365853) is (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YBDVMJHHCFKDBK-YUZLPWPTSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-11(16(20)19-7-2-4-13(19)17(21)22)18-27(23,24)12-5-6-14-15(10-12)26-9-3-8-25-14/h5-6,10-11,13,18H,2-4,7-9H2,1H3,(H,21,22)/t11?,13-/m0/s1.
What are the key properties of (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).