copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)

C32H40CuN6O8S4 — CID 53389621

About copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)

copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate) (PubChem CID 53389621) has the molecular formula C32H40CuN6O8S4 and a molecular weight of 828.52 g/mol. Its IUPAC name is copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate).

Molecular Properties

• Compound Name: copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
• PubChem CID: 53389621
• Molecular Formula: C32H40CuN6O8S4
• Molecular Weight: 828.52 g/mol
• Exact Mass: 827.11
• IUPAC Name: copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)
• SMILES: O=C([O-])C(CS)NC(=O)C(CS)NC(=O)[C@@H]1Cc2ccccc2CN1.O=C([O-])C(CS)NC(=O)C(CS)NC(=O)[C@@H]1Cc2ccccc2CN1.[Cu+2]
• InChI: InChI=1S/2C16H21N3O4S2.Cu/c2*20-14(11-5-9-3-1-2-4-10(9)6-17-11)18-12(7-24)15(21)19-13(8-25)16(22)23;/h2*1-4,11-13,17,24-25H,5-8H2,(H,18,20)(H,19,21)(H,22,23);/q;;+2/p-2/t2*11-,12?,13?;/m00./s1
• InChIKey: AAEDCDJPXSSVOG-UHCNUQMYSA-L
• XLogP: -3.44
• TPSA: 220.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.52
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)?

The IUPAC name of copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate) (CID 53389621) is copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate).

What is the SMILES notation for copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)?

The canonical SMILES for copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate) is O=C([O-])C(CS)NC(=O)C(CS)NC(=O)[C@@H]1Cc2ccccc2CN1.O=C([O-])C(CS)NC(=O)C(CS)NC(=O)[C@@H]1Cc2ccccc2CN1.[Cu+2].

What is the InChIKey of copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)?

The InChIKey is AAEDCDJPXSSVOG-UHCNUQMYSA-L. The full InChI is InChI=1S/2C16H21N3O4S2.Cu/c2*20-14(11-5-9-3-1-2-4-10(9)6-17-11)18-12(7-24)15(21)19-13(8-25)16(22)23;/h2*1-4,11-13,17,24-25H,5-8H2,(H,18,20)(H,19,21)(H,22,23);/q;;+2/p-2/t2*11-,12?,13?;/m00./s1.

What are the key properties of copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate)?

copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate) has a molecular weight of 828.52 g/mol, XLogP of -3.44, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for copper bis(3-sulfanyl-2-[[3-sulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]amino]propanoate) is sourced from PubChem (CID 53389621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).