9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C41H45N3O6 — CID 178066859

About 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 178066859) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• PubChem CID: 178066859
• Molecular Formula: C41H45N3O6
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.33
• IUPAC Name: 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
• SMILES: CC(CCN(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H45N3O6/c1-27(43-39(46)50-41(2,3)4)22-25-44(40(47)49-37-34-20-11-9-16-30(34)31-17-10-12-21-35(31)37)24-13-23-42-38(45)48-26-36-32-18-7-5-14-28(32)29-15-6-8-19-33(29)36/h5-12,14-21,27,36-37H,13,22-26H2,1-4H3,(H,42,45)(H,43,46)
• InChIKey: VDMZXVKELOHCPO-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The IUPAC name of 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 178066859) is 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The canonical SMILES for 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(CCN(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.

What is the InChIKey of 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

The InChIKey is VDMZXVKELOHCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-27(43-39(46)50-41(2,3)4)22-25-44(40(47)49-37-34-20-11-9-16-30(34)31-17-10-12-21-35(31)37)24-13-23-42-38(45)48-26-36-32-18-7-5-14-28(32)29-15-6-8-19-33(29)36/h5-12,14-21,27,36-37H,13,22-26H2,1-4H3,(H,42,45)(H,43,46).

What are the key properties of 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?

9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 675.83 g/mol, XLogP of 8.43, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 178066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).