tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)

C58H116N8O20S4 — CID 161270231

About tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)

tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate) (PubChem CID 161270231) has the molecular formula C58H116N8O20S4 and a molecular weight of 1373.87 g/mol. Its IUPAC name is tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate).

Molecular Properties

• Compound Name: tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)
• PubChem CID: 161270231
• Molecular Formula: C58H116N8O20S4
• Molecular Weight: 1373.87 g/mol
• Exact Mass: 1372.72
• IUPAC Name: tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)
• SMILES: N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])CCCCCCCC(=O)O.O=C([O-])CCCCCCCC(=O)O.O=C([O-])CCCC[C@@H]1CCSS1.O=C([O-])CCCC[C@@H]1CCSS1
• InChI: InChI=1S/2C9H16O4.2C8H14O2S2.4C6H14N2O2/c2*10-8(11)6-4-2-1-3-5-7-9(12)13;2*9-8(10)4-2-1-3-7-5-6-11-12-7;4*7-4-2-1-3-5(8)6(9)10/h2*1-7H2,(H,10,11)(H,12,13);2*7H,1-6H2,(H,9,10);4*5H,1-4,7-8H2,(H,9,10)/t;;2*7-;4*5-/m..110000/s1
• InChIKey: VDSFZWBJJKDNNR-OFGWBJAGSA-N
• XLogP: -0.75
• TPSA: 598.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.87
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)?

The IUPAC name of tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate) (CID 161270231) is tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate).

What is the SMILES notation for tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)?

The canonical SMILES for tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate) is N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.N[C@@H](CCCC[NH3+])C(=O)O.O=C([O-])CCCCCCCC(=O)O.O=C([O-])CCCCCCCC(=O)O.O=C([O-])CCCC[C@@H]1CCSS1.O=C([O-])CCCC[C@@H]1CCSS1.

What is the InChIKey of tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)?

The InChIKey is VDSFZWBJJKDNNR-OFGWBJAGSA-N. The full InChI is InChI=1S/2C9H16O4.2C8H14O2S2.4C6H14N2O2/c2*10-8(11)6-4-2-1-3-5-7-9(12)13;2*9-8(10)4-2-1-3-7-5-6-11-12-7;4*7-4-2-1-3-5(8)6(9)10/h2*1-7H2,(H,10,11)(H,12,13);2*7H,1-6H2,(H,9,10);4*5H,1-4,7-8H2,(H,9,10)/t;;2*7-;4*5-/m..110000/s1.

What are the key properties of tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate)?

tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate) has a molecular weight of 1373.87 g/mol, XLogP of -0.75, 46 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis([(5S)-5-amino-5-carboxypentyl]azanium);bis(5-[(3R)-dithiolan-3-yl]pentanoate);bis(9-hydroxy-9-oxononanoate) is sourced from PubChem (CID 161270231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).