methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H50N8O5 — CID 130397190

About methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130397190) has the molecular formula C45H50N8O5 and a molecular weight of 782.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130397190
• Molecular Formula: C45H50N8O5
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@](C)(O)c2cc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C45H50N8O5/c1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25/h5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56)/t28?,29?,36-,37+,38+,39-,45-/m0/s1
• InChIKey: MGTXGFDAFFDGOF-ZPHCVFDASA-N
• XLogP: 6.59
• TPSA: 178.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130397190) is methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)[C@](C)(O)c2cc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5cccnc5)[nH]4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MGTXGFDAFFDGOF-ZPHCVFDASA-N. The full InChI is InChI=1S/C45H50N8O5/c1-24(2)39(52-44(56)58-4)43(55)53-16-6-8-36(53)40-47-22-34(50-40)26-11-13-30-31-14-12-27(19-33(31)45(3,57)32(30)18-26)35-23-48-41(51-35)37-28-9-10-29(17-28)38(37)42(54)49-21-25-7-5-15-46-20-25/h5,7,11-15,18-20,22-24,28-29,36-39,57H,6,8-10,16-17,21H2,1-4H3,(H,47,50)(H,48,51)(H,49,54)(H,52,56)/t28?,29?,36-,37+,38+,39-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 782.95 g/mol, XLogP of 6.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(9R)-9-hydroxy-9-methyl-7-[2-[(2R,3R)-3-(pyridin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130397190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).