calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)

C44H68CaN2O10S2 — CID 173080485

About calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)

calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate) (PubChem CID 173080485) has the molecular formula C44H68CaN2O10S2 and a molecular weight of 889.24 g/mol. Its IUPAC name is calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate).

Molecular Properties

• Compound Name: calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
• PubChem CID: 173080485
• Molecular Formula: C44H68CaN2O10S2
• Molecular Weight: 889.24 g/mol
• Exact Mass: 888.39
• IUPAC Name: calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CCC(=O)[O-])C(=O)O.CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CCC(=O)[O-])C(=O)O.[Ca+2]
• InChI: InChI=1S/2C22H35NO5S.Ca/c2*1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-29-15-19(22(27)28)23-20(24)11-12-21(25)26;/h2*7,9,13,19H,5-6,8,10-12,14-15H2,1-4H3,(H,23,24)(H,25,26)(H,27,28);/q;;+2/p-2/t2*19-;/m00./s1
• InChIKey: DREIFEFVXLRHQN-UFEREZMFSA-L
• XLogP: 6.10
• TPSA: 213.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.24
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)?

The IUPAC name of calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate) (CID 173080485) is calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate).

What is the SMILES notation for calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)?

The canonical SMILES for calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate) is CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CCC(=O)[O-])C(=O)O.CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CCC(=O)[O-])C(=O)O.[Ca+2].

What is the InChIKey of calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)?

The InChIKey is DREIFEFVXLRHQN-UFEREZMFSA-L. The full InChI is InChI=1S/2C22H35NO5S.Ca/c2*1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-29-15-19(22(27)28)23-20(24)11-12-21(25)26;/h2*7,9,13,19H,5-6,8,10-12,14-15H2,1-4H3,(H,23,24)(H,25,26)(H,27,28);/q;;+2/p-2/t2*19-;/m00./s1.

What are the key properties of calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate)?

calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate) has a molecular weight of 889.24 g/mol, XLogP of 6.10, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(4-[[(1R)-1-carboxy-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)ethyl]amino]-4-oxobutanoate) is sourced from PubChem (CID 173080485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).