sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride

C38H51N4NaO8S4Zn — CID 173075039

About sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride

sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride (PubChem CID 173075039) has the molecular formula C38H51N4NaO8S4Zn and a molecular weight of 908.49 g/mol. Its IUPAC name is sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride.

Molecular Properties

• Compound Name: sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride
• PubChem CID: 173075039
• Molecular Formula: C38H51N4NaO8S4Zn
• Molecular Weight: 908.49 g/mol
• Exact Mass: 906.18
• IUPAC Name: sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride
• SMILES: O=C(CCCCC(S)CCS)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-].O=C(CCCCC(S)CCS)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-].[H-].[Na+].[Zn+2]
• InChI: InChI=1S/2C19H26N2O4S2.Na.Zn.H/c2*22-13-5-6-16-15(10-13)12(11-20-16)9-17(19(24)25)21-18(23)4-2-1-3-14(27)7-8-26;;;/h2*5-6,10-11,14,17,20,22,26-27H,1-4,7-9H2,(H,21,23)(H,24,25);;;/q;;+1;+2;-1/p-2/t2*14?,17-;;;/m00.../s1
• InChIKey: JPBISLKNVVILOU-IDQAYWDHSA-L
• XLogP: 0.77
• TPSA: 210.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.49
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride?

The IUPAC name of sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride (CID 173075039) is sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride.

What is the SMILES notation for sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride?

The canonical SMILES for sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride is O=C(CCCCC(S)CCS)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-].O=C(CCCCC(S)CCS)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-].[H-].[Na+].[Zn+2].

What is the InChIKey of sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride?

The InChIKey is JPBISLKNVVILOU-IDQAYWDHSA-L. The full InChI is InChI=1S/2C19H26N2O4S2.Na.Zn.H/c2*22-13-5-6-16-15(10-13)12(11-20-16)9-17(19(24)25)21-18(23)4-2-1-3-14(27)7-8-26;;;/h2*5-6,10-11,14,17,20,22,26-27H,1-4,7-9H2,(H,21,23)(H,24,25);;;/q;;+1;+2;-1/p-2/t2*14?,17-;;;/m00.../s1.

What are the key properties of sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride?

sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride has a molecular weight of 908.49 g/mol, XLogP of 0.77, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;zinc;bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoate);hydride is sourced from PubChem (CID 173075039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).