CID 122382886

C40H80N13O7Se — CID 122382886

About CID 122382886

CID 122382886 (PubChem CID 122382886) has the molecular formula C40H80N13O7Se and a molecular weight of 934.12 g/mol.

Molecular Properties

• Compound Name: CID 122382886
• PubChem CID: 122382886
• Molecular Formula: C40H80N13O7Se
• Molecular Weight: 934.12 g/mol
• Exact Mass: 934.55
• IUPAC Name: —
• SMILES: CNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)N/C([Se])=N/C[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C40H80N13O7Se/c1-23(2)15-29(19-44-33(54)41-14)50-35(56)42-17-27(9)48-34(55)46-21-31(25(5)6)52-37(58)45-20-30(16-24(3)4)51-36(57)43-18-28(10)49-38(61)47-22-32(26(7)8)53-39(59)60-40(11,12)13/h23-32H,15-22H2,1-14H3,(H,47,49)(H,53,59)(H2,41,44,54)(H2,42,50,56)(H2,43,51,57)(H2,45,52,58)(H2,46,48,55)/t27-,28-,29-,30-,31+,32+/m0/s1
• InChIKey: JTFZCLUUXFLTIO-HQAIUGQWSA-N
• XLogP: 2.41
• TPSA: 268.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.12
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 122382886?

The IUPAC name of CID 122382886 (CID 122382886) is not available.

What is the SMILES notation for CID 122382886?

The canonical SMILES for CID 122382886 is CNC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)N/C([Se])=N/C[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of CID 122382886?

The InChIKey is JTFZCLUUXFLTIO-HQAIUGQWSA-N. The full InChI is InChI=1S/C40H80N13O7Se/c1-23(2)15-29(19-44-33(54)41-14)50-35(56)42-17-27(9)48-34(55)46-21-31(25(5)6)52-37(58)45-20-30(16-24(3)4)51-36(57)43-18-28(10)49-38(61)47-22-32(26(7)8)53-39(59)60-40(11,12)13/h23-32H,15-22H2,1-14H3,(H,47,49)(H,53,59)(H2,41,44,54)(H2,42,50,56)(H2,43,51,57)(H2,45,52,58)(H2,46,48,55)/t27-,28-,29-,30-,31+,32+/m0/s1.

What are the key properties of CID 122382886?

CID 122382886 has a molecular weight of 934.12 g/mol, XLogP of 2.41, 24 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 122382886 is sourced from PubChem (CID 122382886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).