4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid

C41H43N3O6Si — CID 123855712

About 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid

4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid (PubChem CID 123855712) has the molecular formula C41H43N3O6Si and a molecular weight of 701.90 g/mol. Its IUPAC name is 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid
• PubChem CID: 123855712
• Molecular Formula: C41H43N3O6Si
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.29
• IUPAC Name: 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid
• SMILES: C[Si]1(C)CC(C(=O)NC2CCCc3ccccc32)N(C(=O)C(Cc2ccc(C(=O)O)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C41H43N3O6Si/c1-51(2)24-37(38(45)42-35-17-9-11-27-10-3-4-12-29(27)35)44(25-51)39(46)36(22-26-18-20-28(21-19-26)40(47)48)43-41(49)50-23-34-32-15-7-5-13-30(32)31-14-6-8-16-33(31)34/h3-8,10,12-16,18-21,34-37H,9,11,17,22-25H2,1-2H3,(H,42,45)(H,43,49)(H,47,48)
• InChIKey: ZYJSYZBJXYFPND-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid?

The IUPAC name of 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid (CID 123855712) is 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid?

The canonical SMILES for 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid is C[Si]1(C)CC(C(=O)NC2CCCc3ccccc32)N(C(=O)C(Cc2ccc(C(=O)O)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid?

The InChIKey is ZYJSYZBJXYFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O6Si/c1-51(2)24-37(38(45)42-35-17-9-11-27-10-3-4-12-29(27)35)44(25-51)39(46)36(22-26-18-20-28(21-19-26)40(47)48)43-41(49)50-23-34-32-15-7-5-13-30(32)31-14-6-8-16-33(31)34/h3-8,10,12-16,18-21,34-37H,9,11,17,22-25H2,1-2H3,(H,42,45)(H,43,49)(H,47,48).

What are the key properties of 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid?

4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid has a molecular weight of 701.90 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3,3-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-azasilolidin-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 123855712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).