tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate

C36H41N3O8 — CID 71141150

About tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate

tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate (PubChem CID 71141150) has the molecular formula C36H41N3O8 and a molecular weight of 643.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate
• PubChem CID: 71141150
• Molecular Formula: C36H41N3O8
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.29
• IUPAC Name: tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate
• SMILES: COC(=O)C(Cc1ccc(C(=O)OC(C)(C)C)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H41N3O8/c1-21(32(41)39-30(34(43)45-6)19-23-15-17-24(18-16-23)33(42)47-36(3,4)5)37-31(40)22(2)38-35(44)46-20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,21-22,29-30H,19-20H2,1-6H3,(H,37,40)(H,38,44)(H,39,41)
• InChIKey: RZBBDEPKESQAKX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate (CID 71141150) is tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate is COC(=O)C(Cc1ccc(C(=O)OC(C)(C)C)cc1)NC(=O)C(C)NC(=O)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate?

The InChIKey is RZBBDEPKESQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O8/c1-21(32(41)39-30(34(43)45-6)19-23-15-17-24(18-16-23)33(42)47-36(3,4)5)37-31(40)22(2)38-35(44)46-20-29-27-13-9-7-11-25(27)26-12-8-10-14-28(26)29/h7-18,21-22,29-30H,19-20H2,1-6H3,(H,37,40)(H,38,44)(H,39,41).

What are the key properties of tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate?

tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 643.74 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoylamino]-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 71141150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).