9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate

C41H49N5O8S — CID 158388284

About 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate

9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate (PubChem CID 158388284) has the molecular formula C41H49N5O8S and a molecular weight of 771.94 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate
• PubChem CID: 158388284
• Molecular Formula: C41H49N5O8S
• Molecular Weight: 771.94 g/mol
• Exact Mass: 771.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate
• SMILES: Cc1cc(C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCC(=O)NCCCCCC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C41H49N5O8S/c1-25-20-32(26(2)43-41(50)54-22-33-30-16-8-6-14-28(30)29-15-7-9-17-31(29)33)35(46(51)52)21-36(25)53-23-38(48)42-19-11-3-4-12-27(47)13-5-10-18-37-39-34(24-55-37)44-40(49)45-39/h6-9,14-17,20-21,26,33-34,37,39H,3-5,10-13,18-19,22-24H2,1-2H3,(H,42,48)(H,43,50)(H2,44,45,49)
• InChIKey: ZFSVOGZXIMPNCF-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 178.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.94
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate (CID 158388284) is 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate is Cc1cc(C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCC(=O)NCCCCCC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate?

The InChIKey is ZFSVOGZXIMPNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O8S/c1-25-20-32(26(2)43-41(50)54-22-33-30-16-8-6-14-28(30)29-15-7-9-17-31(29)33)35(46(51)52)21-36(25)53-23-38(48)42-19-11-3-4-12-27(47)13-5-10-18-37-39-34(24-55-37)44-40(49)45-39/h6-9,14-17,20-21,26,33-34,37,39H,3-5,10-13,18-19,22-24H2,1-2H3,(H,42,48)(H,43,50)(H2,44,45,49).

What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate?

9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate has a molecular weight of 771.94 g/mol, XLogP of 6.85, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[1-[5-methyl-2-nitro-4-[2-oxo-2-[[6-oxo-10-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)decyl]amino]ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 158388284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).