9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C54H59FN8O5 — CID 90866494

About 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90866494) has the molecular formula C54H59FN8O5 and a molecular weight of 919.12 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 90866494
• Molecular Formula: C54H59FN8O5
• Molecular Weight: 919.12 g/mol
• Exact Mass: 918.46
• IUPAC Name: 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCC(C)(C)C(/N=C(/N)OC)C(=O)N1CCCC1c1nc2ccc(CN(Cc3ccc(NC(=O)C4CCCN4C(=O)OCC4c5ccccc5-c5ccccc54)cc3)c3ccc(F)cc3)cc2[nH]1
• InChI: InChI=1S/C54H59FN8O5/c1-5-54(2,3)48(60-52(56)67-4)51(65)62-28-10-16-46(62)49-58-44-27-20-35(30-45(44)59-49)32-61(38-25-21-36(55)22-26-38)31-34-18-23-37(24-19-34)57-50(64)47-17-11-29-63(47)53(66)68-33-43-41-14-8-6-12-39(41)40-13-7-9-15-42(40)43/h6-9,12-15,18-27,30,43,46-48H,5,10-11,16-17,28-29,31-33H2,1-4H3,(H2,56,60)(H,57,64)(H,58,59)
• InChIKey: PZXFVQJNKFHPDW-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 158.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.12
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90866494) is 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CCC(C)(C)C(/N=C(/N)OC)C(=O)N1CCCC1c1nc2ccc(CN(Cc3ccc(NC(=O)C4CCCN4C(=O)OCC4c5ccccc5-c5ccccc54)cc3)c3ccc(F)cc3)cc2[nH]1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is PZXFVQJNKFHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59FN8O5/c1-5-54(2,3)48(60-52(56)67-4)51(65)62-28-10-16-46(62)49-58-44-27-20-35(30-45(44)59-49)32-61(38-25-21-36(55)22-26-38)31-34-18-23-37(24-19-34)57-50(64)47-17-11-29-63(47)53(66)68-33-43-41-14-8-6-12-39(41)40-13-7-9-15-42(40)43/h6-9,12-15,18-27,30,43,46-48H,5,10-11,16-17,28-29,31-33H2,1-4H3,(H2,56,60)(H,57,64)(H,58,59).

What are the key properties of 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 919.12 g/mol, XLogP of 9.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 2-[[4-[[N-[[2-[1-[2-[[amino(methoxy)methylidene]amino]-3,3-dimethylpentanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).