9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C44H51N3O5 — CID 69073351

About 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 69073351) has the molecular formula C44H51N3O5 and a molecular weight of 701.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
• PubChem CID: 69073351
• Molecular Formula: C44H51N3O5
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.38
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
• SMILES: CC(C)C(CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)c1ccccc1
• InChI: InChI=1S/C44H51N3O5/c1-30(2)39(32-18-10-7-11-19-32)28-46(25-31-16-8-6-9-17-31)41(48)33-24-34(45-42(49)52-44(3,4)5)27-47(26-33)43(50)51-29-40-37-22-14-12-20-35(37)36-21-13-15-23-38(36)40/h6-23,30,33-34,39-40H,24-29H2,1-5H3,(H,45,49)/t33-,34+,39?/m0/s1
• InChIKey: MECJOKGLKSKWHS-RZJWKNDUSA-N
• XLogP: 8.62
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 69073351) is 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CC(C)C(CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1)c1ccccc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

The InChIKey is MECJOKGLKSKWHS-RZJWKNDUSA-N. The full InChI is InChI=1S/C44H51N3O5/c1-30(2)39(32-18-10-7-11-19-32)28-46(25-31-16-8-6-9-17-31)41(48)33-24-34(45-42(49)52-44(3,4)5)27-47(26-33)43(50)51-29-40-37-22-14-12-20-35(37)36-21-13-15-23-38(36)40/h6-23,30,33-34,39-40H,24-29H2,1-5H3,(H,45,49)/t33-,34+,39?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?

9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 701.91 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3S,5R)-3-[benzyl-(3-methyl-2-phenylbutyl)carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 69073351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).