calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)

C30H52CaN2O12 — CID 122452813

IUPACcalcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)
SMILESCC(C)CC(CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.CC(C)C[C@@H](CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.[Ca+2]
InChIInChI=1S/2C15H27NO6.Ca/c2*1-10(2)6-13(7-14(18)19)8-16(9-17)22-12(5)21-15(20)11(3)4;/h2*9-13H,6-8H2,1-5H3,(H,18,19);/q;;+2/p-2/t12-,13?;12-,13+;/m11./s1
InChIKeyFAHKHGCAHHOXRG-XEKLUNAASA-L
MW672.83 g/mol
LogP1.07
Rot. Bonds22

About calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)

calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate) (PubChem CID 122452813) has the molecular formula C30H52CaN2O12 and a molecular weight of 672.83 g/mol. Its IUPAC name is calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate).

Molecular Properties

Compound Namecalcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)
PubChem CID122452813
Molecular FormulaC30H52CaN2O12
Molecular Weight672.83 g/mol
Exact Mass672.31
IUPAC Namecalcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)
SMILESCC(C)CC(CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.CC(C)C[C@@H](CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.[Ca+2]
InChIInChI=1S/2C15H27NO6.Ca/c2*1-10(2)6-13(7-14(18)19)8-16(9-17)22-12(5)21-15(20)11(3)4;/h2*9-13H,6-8H2,1-5H3,(H,18,19);/q;;+2/p-2/t12-,13?;12-,13+;/m11./s1
InChIKeyFAHKHGCAHHOXRG-XEKLUNAASA-L
XLogP1.07
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)?
The IUPAC name of calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate) (CID 122452813) is calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate).
What is the SMILES notation for calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)?
The canonical SMILES for calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate) is CC(C)CC(CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.CC(C)C[C@@H](CC(=O)[O-])CN(C=O)O[C@H](C)OC(=O)C(C)C.[Ca+2].
What is the InChIKey of calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)?
The InChIKey is FAHKHGCAHHOXRG-XEKLUNAASA-L. The full InChI is InChI=1S/2C15H27NO6.Ca/c2*1-10(2)6-13(7-14(18)19)8-16(9-17)22-12(5)21-15(20)11(3)4;/h2*9-13H,6-8H2,1-5H3,(H,18,19);/q;;+2/p-2/t12-,13?;12-,13+;/m11./s1.
What are the key properties of calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate)?
calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate) has a molecular weight of 672.83 g/mol, XLogP of 1.07, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((3S)-3-[[formyl-[(1R)-1-(2-methylpropanoyloxy)ethoxy]amino]methyl]-5-methylhexanoate) is sourced from PubChem (CID 122452813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).