Mitiglinide Calcium Hydrate

C38H52CaN2O8 — CID 6918235

IUPACcalcium;bis((2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate);dihydrate
SMILESC1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1
InChIKeyQEVLNUAVAONTEW-UZYHXJQGSA-L
MW704.90 g/mol
LogP—
Rot. Bonds8

About Mitiglinide Calcium Hydrate

Mitiglinide Calcium Hydrate (PubChem CID 6918235) has the molecular formula C38H52CaN2O8 and a molecular weight of 704.90 g/mol. Its IUPAC name is calcium;bis((2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate);dihydrate.

Molecular Properties

Compound NameMitiglinide Calcium Hydrate
PubChem CID6918235
Molecular FormulaC38H52CaN2O8
Molecular Weight704.90 g/mol
Exact Mass704.33
IUPAC Namecalcium;bis((2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate);dihydrate
SMILESC1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
InChIInChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1
InChIKeyQEVLNUAVAONTEW-UZYHXJQGSA-L
XLogP—
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity411

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Mitiglinide Calcium Hydrate?
The IUPAC name of Mitiglinide Calcium Hydrate (CID 6918235) is calcium;bis((2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate);dihydrate.
What is the SMILES notation for Mitiglinide Calcium Hydrate?
The canonical SMILES for Mitiglinide Calcium Hydrate is C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2].
What is the InChIKey of Mitiglinide Calcium Hydrate?
The InChIKey is QEVLNUAVAONTEW-UZYHXJQGSA-L. The full InChI is InChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1.
What are the key properties of Mitiglinide Calcium Hydrate?
Mitiglinide Calcium Hydrate has a molecular weight of 704.90 g/mol, XLogP of not available, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Mitiglinide Calcium Hydrate is sourced from PubChem (CID 6918235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).