(9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate

C38H49BN2O6 — CID 163550755

About (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate

(9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate (PubChem CID 163550755) has the molecular formula C38H49BN2O6 and a molecular weight of 640.63 g/mol. Its IUPAC name is (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate.

Molecular Properties

• Compound Name: (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate
• PubChem CID: 163550755
• Molecular Formula: C38H49BN2O6
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.37
• IUPAC Name: (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate
• SMILES: CC(C)[C@H](CCC(=O)OCC1c2ccccc2C2C=CC=CC21C)C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C38H49BN2O6/c1-24(2)28(20-21-33(42)45-23-32-30-14-10-9-13-29(30)31-15-11-12-22-38(31,32)8)35(44)40-25(3)34(43)41-27-18-16-26(17-19-27)39-46-36(4,5)37(6,7)47-39/h9-19,22,24-25,28,31-32H,20-21,23H2,1-8H3,(H,40,44)(H,41,43)/t25-,28-,31?,32?,38?/m0/s1
• InChIKey: FIVVFWHPIVDXGN-AQPGZWGVSA-N
• XLogP: 6.04
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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 (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate?

The IUPAC name of (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate (CID 163550755) is (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate.

What is the SMILES notation for (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate?

The canonical SMILES for (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate is CC(C)[C@H](CCC(=O)OCC1c2ccccc2C2C=CC=CC21C)C(=O)N[C@@H](C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate?

The InChIKey is FIVVFWHPIVDXGN-AQPGZWGVSA-N. The full InChI is InChI=1S/C38H49BN2O6/c1-24(2)28(20-21-33(42)45-23-32-30-14-10-9-13-29(30)31-15-11-12-22-38(31,32)8)35(44)40-25(3)34(43)41-27-18-16-26(17-19-27)39-46-36(4,5)37(6,7)47-39/h9-19,22,24-25,28,31-32H,20-21,23H2,1-8H3,(H,40,44)(H,41,43)/t25-,28-,31?,32?,38?/m0/s1.

What are the key properties of (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate?

(9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate has a molecular weight of 640.63 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9a-methyl-4a,9-dihydrofluoren-9-yl)methyl (4S)-5-methyl-4-[[(2S)-1-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]propan-2-yl]carbamoyl]hexanoate is sourced from PubChem (CID 163550755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).