bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C81H100F2N12O10 — CID 159532054

About bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 159532054) has the molecular formula C81H100F2N12O10 and a molecular weight of 1439.76 g/mol. Its IUPAC name is bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 159532054
• Molecular Formula: C81H100F2N12O10
• Molecular Weight: 1439.76 g/mol
• Exact Mass: 1438.77
• IUPAC Name: bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1/C=C(\F)C(C)C)CCCC3)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1/C=C(\F)C(C)C)CCCC3)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CC(=O)C(C)C)CCCC3)c1ccccc12
• InChI: InChI=1S/2C27H33FN4O3.C27H34N4O4/c2*1-17(2)20(28)13-31-23-12-8-6-10-21(23)29-24(31)14-32-22-11-7-5-9-19(22)27(25(32)33)15-30(16-27)26(34)35-18(3)4;1-17(2)23(32)13-30-22-12-8-6-10-20(22)28-24(30)14-31-21-11-7-5-9-19(21)27(25(31)33)15-29(16-27)26(34)35-18(3)4/h2*5,7,9,11,13,17-18H,6,8,10,12,14-16H2,1-4H3;5,7,9,11,17-18H,6,8,10,12-16H2,1-4H3/b2*20-13-
• InChIKey: MDCWIBQMRMWBII-OWJQTFHUSA-N
• XLogP: 13.29
• TPSA: 220.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.76
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 159532054) is bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1/C=C(\F)C(C)C)CCCC3)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1/C=C(\F)C(C)C)CCCC3)c1ccccc12.CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3c(n1CC(=O)C(C)C)CCCC3)c1ccccc12.

What is the InChIKey of bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is MDCWIBQMRMWBII-OWJQTFHUSA-N. The full InChI is InChI=1S/2C27H33FN4O3.C27H34N4O4/c2*1-17(2)20(28)13-31-23-12-8-6-10-21(23)29-24(31)14-32-22-11-7-5-9-19(22)27(25(32)33)15-30(16-27)26(34)35-18(3)4;1-17(2)23(32)13-30-22-12-8-6-10-20(22)28-24(30)14-31-21-11-7-5-9-19(21)27(25(31)33)15-29(16-27)26(34)35-18(3)4/h2*5,7,9,11,13,17-18H,6,8,10,12,14-16H2,1-4H3;5,7,9,11,17-18H,6,8,10,12-16H2,1-4H3/b2*20-13-;.

What are the key properties of bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 1439.76 g/mol, XLogP of 13.29, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(propan-2-yl 1'-[[1-[(Z)-2-fluoro-3-methylbut-1-enyl]-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate);propan-2-yl 1'-[[1-(3-methyl-2-oxobutyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 159532054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).