3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid

C11H16N4O5S — CID 107323895

IUPAC3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C(N)=O
InChIInChI=1S/C11H16N4O5S/c1-14-5-7(4-8(14)9(12)16)21(19,20)15-3-2-11(13,6-15)10(17)18/h4-5H,2-3,6,13H2,1H3,(H2,12,16)(H,17,18)
InChIKeyNSMIJJUIZNVMQS-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.70
Rot. Bonds4

About 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid

3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 107323895) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID107323895
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCn1cc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C(N)=O
InChIInChI=1S/C11H16N4O5S/c1-14-5-7(4-8(14)9(12)16)21(19,20)15-3-2-11(13,6-15)10(17)18/h4-5H,2-3,6,13H2,1H3,(H2,12,16)(H,17,18)
InChIKeyNSMIJJUIZNVMQS-UHFFFAOYSA-N
XLogP-1.70
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid (CID 107323895) is 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid is Cn1cc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C(N)=O.
What is the InChIKey of 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is NSMIJJUIZNVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-14-5-7(4-8(14)9(12)16)21(19,20)15-3-2-11(13,6-15)10(17)18/h4-5H,2-3,6,13H2,1H3,(H2,12,16)(H,17,18).
What are the key properties of 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid?
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of -1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).