9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate

C35H42BN3O6 — CID 90247031

About 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 90247031) has the molecular formula C35H42BN3O6 and a molecular weight of 611.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
• PubChem CID: 90247031
• Molecular Formula: C35H42BN3O6
• Molecular Weight: 611.55 g/mol
• Exact Mass: 611.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C35H42BN3O6/c1-21(2)30(39-33(42)43-20-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29)32(41)37-22(3)31(40)38-24-18-16-23(17-19-24)36-44-34(4,5)35(6,7)45-36/h8-19,21-22,29-30H,20H2,1-7H3,(H,37,41)(H,38,40)(H,39,42)/t22-,30-/m0/s1
• InChIKey: UIXMXBXOHWLGDO-CHJDUVSTSA-N
• XLogP: 4.99
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate (CID 90247031) is 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?

The InChIKey is UIXMXBXOHWLGDO-CHJDUVSTSA-N. The full InChI is InChI=1S/C35H42BN3O6/c1-21(2)30(39-33(42)43-20-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29)32(41)37-22(3)31(40)38-24-18-16-23(17-19-24)36-44-34(4,5)35(6,7)45-36/h8-19,21-22,29-30H,20H2,1-7H3,(H,37,41)(H,38,40)(H,39,42)/t22-,30-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 611.55 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 90247031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).