azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate

C39H45N3O5 — CID 159398898

About azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate

azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate (PubChem CID 159398898) has the molecular formula C39H45N3O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate.

Molecular Properties

• Compound Name: azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate
• PubChem CID: 159398898
• Molecular Formula: C39H45N3O5
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.34
• IUPAC Name: azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate
• SMILES: CNCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1.N
• InChI: InChI=1S/C39H42N2O5.H3N/c1-40-22-10-9-13-29(38(44)41-30-20-18-28(25-42)19-21-30)24-37(43)35(23-27-11-3-2-4-12-27)39(45)46-26-36-33-16-7-5-14-31(33)32-15-6-8-17-34(32)36;/h2-8,11-12,14-21,29,35-36,40,42H,9-10,13,22-26H2,1H3,(H,41,44);1H3/t29-,35+;/m1./s1
• InChIKey: BXVXWRHFMZVBOH-UDVHLTMJSA-N
• XLogP: 6.46
• TPSA: 139.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate?

The IUPAC name of azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate (CID 159398898) is azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate.

What is the SMILES notation for azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate?

The canonical SMILES for azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate is CNCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1.N.

What is the InChIKey of azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate?

The InChIKey is BXVXWRHFMZVBOH-UDVHLTMJSA-N. The full InChI is InChI=1S/C39H42N2O5.H3N/c1-40-22-10-9-13-29(38(44)41-30-20-18-28(25-42)19-21-30)24-37(43)35(23-27-11-3-2-4-12-27)39(45)46-26-36-33-16-7-5-14-31(33)32-15-6-8-17-34(32)36;/h2-8,11-12,14-21,29,35-36,40,42H,9-10,13,22-26H2,1H3,(H,41,44);1H3/t29-,35+;/m1./s1.

What are the key properties of azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate?

azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate has a molecular weight of 635.81 g/mol, XLogP of 6.46, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azane;9H-fluoren-9-ylmethyl (2S,5R)-2-benzyl-5-[[4-(hydroxymethyl)phenyl]carbamoyl]-9-(methylamino)-3-oxononanoate is sourced from PubChem (CID 159398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).