(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid

C13H20N4O5S — CID 119370897

IUPAC(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2C(=O)O)cn1C
InChIInChI=1S/C13H20N4O5S/c1-9-15-11(8-16(9)2)23(21,22)14-6-5-12(18)17-7-3-4-10(17)13(19)20/h8,10,14H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyXANIDSNWDMAYQS-SNVBAGLBSA-N
MW344.39 g/mol
LogP-0.53
Rot. Bonds6

About (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119370897) has the molecular formula C13H20N4O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119370897
Molecular FormulaC13H20N4O5S
Molecular Weight344.39 g/mol
Exact Mass344.12
IUPAC Name(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2C(=O)O)cn1C
InChIInChI=1S/C13H20N4O5S/c1-9-15-11(8-16(9)2)23(21,22)14-6-5-12(18)17-7-3-4-10(17)13(19)20/h8,10,14H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1
InChIKeyXANIDSNWDMAYQS-SNVBAGLBSA-N
XLogP-0.53
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 86951270
1,2-dimethyl-N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]imidazole-4-sulfonamide;hydrochloride
CID 119545803
N-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 119647259
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoate
CID 62062661
4-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 79525732
(2S)-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366041
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-pyrrolidin-3-ylpropanamide
CID 119452987
3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119448052
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
(2S)-1-[3-(4-sulfamoylpyrazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365828
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681
2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64816640

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 119370897) is (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid is Cc1nc(S(=O)(=O)NCCC(=O)N2CCC[C@@H]2C(=O)O)cn1C.
What is the InChIKey of (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XANIDSNWDMAYQS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N4O5S/c1-9-15-11(8-16(9)2)23(21,22)14-6-5-12(18)17-7-3-4-10(17)13(19)20/h8,10,14H,3-7H2,1-2H3,(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 344.39 g/mol, XLogP of -0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119370897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).