tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C37H42N6O2 — CID 144539533

About tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 144539533) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• PubChem CID: 144539533
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCCC2C[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc(C5CC6CCCC6N5)[nH]4)cc2-3)[nH]1
• InChI: InChI=1S/C37H42N6O2/c1-37(2,3)45-36(44)43-32-9-5-7-23(32)17-33(43)35-39-19-31(42-35)22-11-13-25-26-14-21(10-12-24(26)27(25)15-22)30-18-38-34(41-30)29-16-20-6-4-8-28(20)40-29/h10-15,18-20,23,28-29,32-33,40H,4-9,16-17H2,1-3H3,(H,38,41)(H,39,42)/t20?,23?,28?,29?,32?,33-/m0/s1
• InChIKey: HKUCAPFDSLVFIZ-KQJZCDFLSA-N
• XLogP: 8.17
• TPSA: 98.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 144539533) is tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C2CCCC2C[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc(C5CC6CCCC6N5)[nH]4)cc2-3)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The InChIKey is HKUCAPFDSLVFIZ-KQJZCDFLSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-37(2,3)45-36(44)43-32-9-5-7-23(32)17-33(43)35-39-19-31(42-35)22-11-13-25-26-14-21(10-12-24(26)27(25)15-22)30-18-38-34(41-30)29-16-20-6-4-8-28(20)40-29/h10-15,18-20,23,28-29,32-33,40H,4-9,16-17H2,1-3H3,(H,38,41)(H,39,42)/t20?,23?,28?,29?,32?,33-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 602.78 g/mol, XLogP of 8.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 144539533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).