(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C20H33N2O5S+ — CID 56608418

IUPAC(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C20H32N2O5S/c1-13(18(24)22(20(26)27)11-7-8-14(22)2)12-28-19(25)15(3)21-17(23)16-9-5-4-6-10-16/h13-16H,4-12H2,1-3H3,(H-,21,23,26,27)/p+1/t13-,14-,15-,22?/m1/s1
InChIKeyOQBXLSVRCKJJOJ-DZQCYTPKSA-O
MW413.56 g/mol
LogP3.17
Rot. Bonds6

About (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 56608418) has the molecular formula C20H33N2O5S+ and a molecular weight of 413.56 g/mol. Its IUPAC name is (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID56608418
Molecular FormulaC20H33N2O5S+
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C20H32N2O5S/c1-13(18(24)22(20(26)27)11-7-8-14(22)2)12-28-19(25)15(3)21-17(23)16-9-5-4-6-10-16/h13-16H,4-12H2,1-3H3,(H-,21,23,26,27)/p+1/t13-,14-,15-,22?/m1/s1
InChIKeyOQBXLSVRCKJJOJ-DZQCYTPKSA-O
XLogP3.17
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 56608418) is (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@H](CSC(=O)[C@@H](C)NC(=O)C1CCCCC1)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is OQBXLSVRCKJJOJ-DZQCYTPKSA-O. The full InChI is InChI=1S/C20H32N2O5S/c1-13(18(24)22(20(26)27)11-7-8-14(22)2)12-28-19(25)15(3)21-17(23)16-9-5-4-6-10-16/h13-16H,4-12H2,1-3H3,(H-,21,23,26,27)/p+1/t13-,14-,15-,22?/m1/s1.
What are the key properties of (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-3-[(2R)-2-(cyclohexanecarbonylamino)propanoyl]sulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 56608418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).