(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C31H36N2O6 — CID 15605795

About (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 15605795) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 15605795
• Molecular Formula: C31H36N2O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
• SMILES: CC1(C)CC(=O)C(=CCCNCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1
• InChI: InChI=1S/C31H36N2O6/c1-31(2)17-27(34)24(28(35)18-31)13-7-15-32-16-8-14-26(29(36)37)33-30(38)39-19-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-13,25-26,32H,7-8,14-19H2,1-2H3,(H,33,38)(H,36,37)/t26-/m0/s1
• InChIKey: PUJPHQZMCIRFON-SANMLTNESA-N
• XLogP: 4.62
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 15605795) is (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is CC1(C)CC(=O)C(=CCCNCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1.

What is the InChIKey of (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

The InChIKey is PUJPHQZMCIRFON-SANMLTNESA-N. The full InChI is InChI=1S/C31H36N2O6/c1-31(2)17-27(34)24(28(35)18-31)13-7-15-32-16-8-14-26(29(36)37)33-30(38)39-19-25-22-11-5-3-9-20(22)21-10-4-6-12-23(21)25/h3-6,9-13,25-26,32H,7-8,14-19H2,1-2H3,(H,33,38)(H,36,37)/t26-/m0/s1.

What are the key properties of (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?

(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 532.64 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 15605795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).