methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C51H59F2N9O6 — CID 89010917

About methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 89010917) has the molecular formula C51H59F2N9O6 and a molecular weight of 932.09 g/mol. Its IUPAC name is methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 89010917
• Molecular Formula: C51H59F2N9O6
• Molecular Weight: 932.09 g/mol
• Exact Mass: 931.46
• IUPAC Name: methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@@H]1C[C@H](C)[C@@H](c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(/C(=C/N=C/[C@@H]6CC7(CC7)CN6C(=O)[C@H](NC(=O)OC)C(C)C)NC)ccc4-5)cc3[nH]2)N1C(=O)[C@H](CCC#N)NC(=O)OC
• InChI: InChI=1S/C51H59F2N9O6/c1-8-33-20-29(4)44(62(33)46(63)40(10-9-19-54)59-48(65)67-6)45-57-39-16-13-31(23-41(39)58-45)30-11-14-35-36-15-12-32(22-38(36)51(52,53)37(35)21-30)42(55-5)26-56-25-34-24-50(17-18-50)27-61(34)47(64)43(28(2)3)60-49(66)68-7/h11-16,21-23,25-26,28-29,33-34,40,43-44,55H,8-10,17-18,20,24,27H2,1-7H3,(H,57,58)(H,59,65)(H,60,66)/b42-26-,56-25+/t29-,33+,34-,40-,43+,44-/m0/s1
• InChIKey: NFZJOIBRLWHYOS-AGHANADKSA-N
• XLogP: 8.42
• TPSA: 194.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.09
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 89010917) is methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@@H]1C[C@H](C)[C@@H](c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(/C(=C/N=C/[C@@H]6CC7(CC7)CN6C(=O)[C@H](NC(=O)OC)C(C)C)NC)ccc4-5)cc3[nH]2)N1C(=O)[C@H](CCC#N)NC(=O)OC.

What is the InChIKey of methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is NFZJOIBRLWHYOS-AGHANADKSA-N. The full InChI is InChI=1S/C51H59F2N9O6/c1-8-33-20-29(4)44(62(33)46(63)40(10-9-19-54)59-48(65)67-6)45-57-39-16-13-31(23-41(39)58-45)30-11-14-35-36-15-12-32(22-38(36)51(52,53)37(35)21-30)42(55-5)26-56-25-34-24-50(17-18-50)27-61(34)47(64)43(28(2)3)60-49(66)68-7/h11-16,21-23,25-26,28-29,33-34,40,43-44,55H,8-10,17-18,20,24,27H2,1-7H3,(H,57,58)(H,59,65)(H,60,66)/b42-26-,56-25+/t29-,33+,34-,40-,43+,44-/m0/s1.

What are the key properties of methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 932.09 g/mol, XLogP of 8.42, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-cyano-1-[(2S,3S,5R)-2-[6-[9,9-difluoro-7-[(Z)-2-[[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]methylideneamino]-1-(methylamino)ethenyl]fluoren-2-yl]-1H-benzimidazol-2-yl]-5-ethyl-3-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).