Evocalcet

C₂₄H₂₆N₂O₂ — CID 71242808

About Evocalcet

Evocalcet (PubChem CID 71242808) has the molecular formula C₂₄H₂₆N₂O₂ and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: Evocalcet
• PubChem CID: 71242808
• Molecular Formula: C₂₄H₂₆N₂O₂
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.20
• IUPAC Name: 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid
• SMILES: C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1
• InChIKey: RZNUIYPHQFXBAN-XLIONFOSSA-N
• XLogP: 4.40
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Evocalcet?

The IUPAC name of Evocalcet (CID 71242808) is 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for Evocalcet?

The canonical SMILES for Evocalcet is C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of Evocalcet?

The InChIKey is RZNUIYPHQFXBAN-XLIONFOSSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)/t17-,20+/m1/s1.

What are the key properties of Evocalcet?

Evocalcet has a molecular weight of 374.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Evocalcet is sourced from PubChem (CID 71242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71242808 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5307 — approved-drug record (CC BY-SA 4.0)

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