bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate

C30H46N2O14 — CID 3041635

About bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate

bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate (PubChem CID 3041635) has the molecular formula C30H46N2O14 and a molecular weight of 658.70 g/mol. Its IUPAC name is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate.

Molecular Properties

• Compound Name: bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate
• PubChem CID: 3041635
• Molecular Formula: C30H46N2O14
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.29
• IUPAC Name: bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate
• SMILES: CCC(=O)OC1(c2ccccc2)CC(C)N(CCN2CCCC2)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O
• InChI: InChI=1S/C22H34N2O2.2C4H6O6/c1-4-21(25)26-22(20-10-6-5-7-11-20)16-19(3)24(17-18(22)2)15-14-23-12-8-9-13-23;2*5-1(3(7)8)2(6)4(9)10/h5-7,10-11,18-19H,4,8-9,12-17H2,1-3H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1
• InChIKey: BXIUIXGOMLTCEJ-ZYYAQZALSA-N
• XLogP: -0.58
• TPSA: 262.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate?

The IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate (CID 3041635) is bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate.

What is the SMILES notation for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate?

The canonical SMILES for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate is CCC(=O)OC1(c2ccccc2)CC(C)N(CCN2CCCC2)CC1C.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.

What is the InChIKey of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate?

The InChIKey is BXIUIXGOMLTCEJ-ZYYAQZALSA-N. The full InChI is InChI=1S/C22H34N2O2.2C4H6O6/c1-4-21(25)26-22(20-10-6-5-7-11-20)16-19(3)24(17-18(22)2)15-14-23-12-8-9-13-23;2*5-1(3(7)8)2(6)4(9)10/h5-7,10-11,18-19H,4,8-9,12-17H2,1-3H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.00/s1.

What are the key properties of bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate?

bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate has a molecular weight of 658.70 g/mol, XLogP of -0.58, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl] propanoate is sourced from PubChem (CID 3041635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).