calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)

C58H68CaN2O10 — CID 171042450

IUPACcalcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
SMILESO=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.O=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Ca+2]
InChIInChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1+;/t2*25-,27-,29+;/m00./s1
InChIKeyJDEBIDDIERGZQY-BWXUVSCUSA-L
MW993.26 g/mol
LogP6.41
Rot. Bonds22

About calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)

calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate) (PubChem CID 171042450) has the molecular formula C58H68CaN2O10 and a molecular weight of 993.26 g/mol. Its IUPAC name is calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate).

Molecular Properties

Compound Namecalcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
PubChem CID171042450
Molecular FormulaC58H68CaN2O10
Molecular Weight993.26 g/mol
Exact Mass992.45
IUPAC Namecalcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)
SMILESO=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.O=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Ca+2]
InChIInChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1+;/t2*25-,27-,29+;/m00./s1
InChIKeyJDEBIDDIERGZQY-BWXUVSCUSA-L
XLogP6.41
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.26
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[[4-(4-phenylphenyl)phenyl]methoxy]cyclopentyl]hept-4-enoic acid
CID 12786379
acetyloxymethyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 13150680
1-acetyloxyethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 54364740
(Z)-7-[(1R,2R,5S)-5-[(4-benzylphenyl)methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 12786399
7-[(1R,2R,5S)-5-[[4-(3-methoxyphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-4-enoic acid
CID 54360855
2-(dimethylamino)ethyl 7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 54454060
(Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[3-(4-phenylphenyl)propoxy]cyclopentyl]hept-4-enoic acid
CID 70549533
sodium methyl-[(E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoxy]-oxophosphanium
CID 11214956
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486848
(Z)-7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 70374535
7-[(1R,2R,5S)-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-yl-3-oxocyclopentyl]hept-5-enoic acid
CID 54463478
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533

Frequently Asked Questions

What is the IUPAC name of calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)?
The IUPAC name of calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate) (CID 171042450) is calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate).
What is the SMILES notation for calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)?
The canonical SMILES for calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate) is O=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.O=C([O-])CC/C=C/CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC(=O)[C@@H]1N1CCOCC1.[Ca+2].
What is the InChIKey of calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)?
The InChIKey is JDEBIDDIERGZQY-BWXUVSCUSA-L. The full InChI is InChI=1S/2C29H35NO5.Ca/c2*31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30;/h2*1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33);/q;;+2/p-2/b2*2-1+;/t2*25-,27-,29+;/m00./s1.
What are the key properties of calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate)?
calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate) has a molecular weight of 993.26 g/mol, XLogP of 6.41, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((E)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate) is sourced from PubChem (CID 171042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).