methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H47N7O5 — CID 130401281

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130401281) has the molecular formula C39H47N7O5 and a molecular weight of 693.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401281
• Molecular Formula: C39H47N7O5
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCCO)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H47N7O5/c1-22(2)34(45-39(50)51-3)38(49)46-17-4-5-31(46)35-41-20-29(43-35)25-10-6-23(7-11-25)24-8-12-26(13-9-24)30-21-42-36(44-30)32-27-14-15-28(19-27)33(32)37(48)40-16-18-47/h6-13,20-22,27-28,31-34,47H,4-5,14-19H2,1-3H3,(H,40,48)(H,41,43)(H,42,44)(H,45,50)/t27?,28?,31-,32+,33?,34-/m0/s1
• InChIKey: DQPIOJOLYXQECA-UDOOQFBVSA-N
• XLogP: 5.42
• TPSA: 165.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130401281) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-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(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)C5C(=O)NCCO)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DQPIOJOLYXQECA-UDOOQFBVSA-N. The full InChI is InChI=1S/C39H47N7O5/c1-22(2)34(45-39(50)51-3)38(49)46-17-4-5-31(46)35-41-20-29(43-35)25-10-6-23(7-11-25)24-8-12-26(13-9-24)30-21-42-36(44-30)32-27-14-15-28(19-27)33(32)37(48)40-16-18-47/h6-13,20-22,27-28,31-34,47H,4-5,14-19H2,1-3H3,(H,40,48)(H,41,43)(H,42,44)(H,45,50)/t27?,28?,31-,32+,33?,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 693.85 g/mol, XLogP of 5.42, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R)-3-(2-hydroxyethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).