calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)

C56H60CaN2O6S2 — CID 134137873

IUPACcalcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.[Ca+2]
InChIInChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
InChIKeyKESURFVSLTYXJD-FKMBXMNYSA-L
MW961.32 g/mol
LogP9.59
Rot. Bonds22

About calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)

calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate) (PubChem CID 134137873) has the molecular formula C56H60CaN2O6S2 and a molecular weight of 961.32 g/mol. Its IUPAC name is calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate).

Molecular Properties

Compound Namecalcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)
PubChem CID134137873
Molecular FormulaC56H60CaN2O6S2
Molecular Weight961.32 g/mol
Exact Mass960.35
IUPAC Namecalcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)
SMILESCC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.[Ca+2]
InChIInChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1
InChIKeyKESURFVSLTYXJD-FKMBXMNYSA-L
XLogP9.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.32
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)?
The IUPAC name of calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate) (CID 134137873) is calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate).
What is the SMILES notation for calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)?
The canonical SMILES for calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate) is CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(CN(Cc3ccsc3)C(C)C)c2)cc1.[Ca+2].
What is the InChIKey of calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)?
The InChIKey is KESURFVSLTYXJD-FKMBXMNYSA-L. The full InChI is InChI=1S/2C28H31NO3S.Ca/c2*1-4-6-26(16-28(30)31)25-9-11-27(12-10-25)32-19-23-8-5-7-22(15-23)17-29(21(2)3)18-24-13-14-33-20-24;/h2*5,7-15,20-21,26H,16-19H2,1-3H3,(H,30,31);/q;;+2/p-2/t2*26-;/m00./s1.
What are the key properties of calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate)?
calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate) has a molecular weight of 961.32 g/mol, XLogP of 9.59, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((3S)-3-[4-[[3-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoate) is sourced from PubChem (CID 134137873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).