1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea

C44H64N6O2S2 — CID 87779559

About 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea (PubChem CID 87779559) has the molecular formula C44H64N6O2S2 and a molecular weight of 773.17 g/mol. Its IUPAC name is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea
• PubChem CID: 87779559
• Molecular Formula: C44H64N6O2S2
• Molecular Weight: 773.17 g/mol
• Exact Mass: 772.45
• IUPAC Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea
• SMILES: O=C(NCCCSSCCCNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C44H64N6O2S2/c51-43(47-33-15-11-31(12-16-33)23-27-49-39-19-20-40(49)36-8-2-1-7-35(36)39)45-25-5-29-53-54-30-6-26-46-44(52)48-34-17-13-32(14-18-34)24-28-50-41-21-22-42(50)38-10-4-3-9-37(38)41/h1-4,7-10,31-34,39-42H,5-6,11-30H2,(H2,45,47,51)(H2,46,48,52)/t31?,32?,33?,34?,39-,40+,41-,42+
• InChIKey: YQPZSELHZCKEND-NNFTTWMSSA-N
• XLogP: 9.43
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.17
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea?

The IUPAC name of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea (CID 87779559) is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea.

What is the SMILES notation for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea?

The canonical SMILES for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea is O=C(NCCCSSCCCNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.

What is the InChIKey of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea?

The InChIKey is YQPZSELHZCKEND-NNFTTWMSSA-N. The full InChI is InChI=1S/C44H64N6O2S2/c51-43(47-33-15-11-31(12-16-33)23-27-49-39-19-20-40(49)36-8-2-1-7-35(36)39)45-25-5-29-53-54-30-6-26-46-44(52)48-34-17-13-32(14-18-34)24-28-50-41-21-22-42(50)38-10-4-3-9-37(38)41/h1-4,7-10,31-34,39-42H,5-6,11-30H2,(H2,45,47,51)(H2,46,48,52)/t31?,32?,33?,34?,39-,40+,41-,42+.

What are the key properties of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea?

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea has a molecular weight of 773.17 g/mol, XLogP of 9.43, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[3-[3-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]propyldisulfanyl]propyl]urea is sourced from PubChem (CID 87779559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).