9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

C39H45N7O5S — CID 121464277

About 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 121464277) has the molecular formula C39H45N7O5S and a molecular weight of 723.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
• PubChem CID: 121464277
• Molecular Formula: C39H45N7O5S
• Molecular Weight: 723.90 g/mol
• Exact Mass: 723.32
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
• SMILES: CN(Cc1cc2ccccc2n1CCC(=O)NNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C39H45N7O5S/c1-44(45(2)39(50)51-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31)22-26-21-25-11-3-8-16-33(25)46(26)20-19-36(48)43-42-35(47)18-10-9-17-34-37-32(24-52-34)40-38(49)41-37/h3-8,11-16,21,31-32,34,37H,9-10,17-20,22-24H2,1-2H3,(H,42,47)(H,43,48)(H2,40,41,49)/t32-,34?,37-/m0/s1
• InChIKey: VABNDOGYRPMTRJ-GJQSNLDXSA-N
• XLogP: 5.13
• TPSA: 137.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 121464277) is 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is CN(Cc1cc2ccccc2n1CCC(=O)NNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The InChIKey is VABNDOGYRPMTRJ-GJQSNLDXSA-N. The full InChI is InChI=1S/C39H45N7O5S/c1-44(45(2)39(50)51-23-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31)22-26-21-25-11-3-8-16-33(25)46(26)20-19-36(48)43-42-35(47)18-10-9-17-34-37-32(24-52-34)40-38(49)41-37/h3-8,11-16,21,31-32,34,37H,9-10,17-20,22-24H2,1-2H3,(H,42,47)(H,43,48)(H2,40,41,49)/t32-,34?,37-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 723.90 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 121464277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).