(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C18H29N2O6S+ — CID 57094975

IUPAC(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)NC2CCCC2)C[C@H]1C
InChIInChI=1S/C18H28N2O6S/c1-11(10-27-13(3)21)16(22)20(18(24)25)9-15(8-12(20)2)26-17(23)19-14-6-4-5-7-14/h11-12,14-15H,4-10H2,1-3H3,(H-,19,23,24,25)/p+1/t11?,12-,15+,20-/m1/s1
InChIKeyYAWFIMLXISPVLI-NRGMCORDSA-O
MW401.51 g/mol
LogP2.75
Rot. Bonds5

About (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57094975) has the molecular formula C18H29N2O6S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57094975
Molecular FormulaC18H29N2O6S+
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC Name(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)NC2CCCC2)C[C@H]1C
InChIInChI=1S/C18H28N2O6S/c1-11(10-27-13(3)21)16(22)20(18(24)25)9-15(8-12(20)2)26-17(23)19-14-6-4-5-7-14/h11-12,14-15H,4-10H2,1-3H3,(H-,19,23,24,25)/p+1/t11?,12-,15+,20-/m1/s1
InChIKeyYAWFIMLXISPVLI-NRGMCORDSA-O
XLogP2.75
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57094975) is (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)SCC(C)C(=O)[N@@+]1(C(=O)O)C[C@@H](OC(=O)NC2CCCC2)C[C@H]1C.
What is the InChIKey of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is YAWFIMLXISPVLI-NRGMCORDSA-O. The full InChI is InChI=1S/C18H28N2O6S/c1-11(10-27-13(3)21)16(22)20(18(24)25)9-15(8-12(20)2)26-17(23)19-14-6-4-5-7-14/h11-12,14-15H,4-10H2,1-3H3,(H-,19,23,24,25)/p+1/t11?,12-,15+,20-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(cyclopentylcarbamoyloxy)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57094975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).