2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid

C32H43N3O7 — CID 155885833

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid (PubChem CID 155885833) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
• PubChem CID: 155885833
• Molecular Formula: C32H43N3O7
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.31
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C32H43N3O7/c1-32(2,3)42-30(39)34-20-11-4-5-18-28(36)33-19-12-10-17-27(29(37)38)35-31(40)41-21-26-24-15-8-6-13-22(24)23-14-7-9-16-25(23)26/h6-9,13-16,26-27H,4-5,10-12,17-21H2,1-3H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38)
• InChIKey: DPKPBSJPMIMVOX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid (CID 155885833) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid is CC(C)(C)OC(=O)NCCCCCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?

The InChIKey is DPKPBSJPMIMVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-32(2,3)42-30(39)34-20-11-4-5-18-28(36)33-19-12-10-17-27(29(37)38)35-31(40)41-21-26-24-15-8-6-13-22(24)23-14-7-9-16-25(23)26/h6-9,13-16,26-27H,4-5,10-12,17-21H2,1-3H3,(H,33,36)(H,34,39)(H,35,40)(H,37,38).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid has a molecular weight of 581.71 g/mol, XLogP of 5.35, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 155885833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).