methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C45H51N7O5 — CID 130401795

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130401795) has the molecular formula C45H51N7O5 and a molecular weight of 769.95 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130401795
• Molecular Formula: C45H51N7O5
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.40
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C(=O)N[C@@H](C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C45H51N7O5/c1-26(28-9-6-5-7-10-28)48-43(53)39-34-21-20-33(23-34)38(39)42-47-25-36(50-42)32-18-14-30(15-19-32)29-12-16-31(17-13-29)35-24-46-41(49-35)37-11-8-22-52(37)44(54)40(27(2)56-3)51-45(55)57-4/h5-7,9-10,12-19,24-27,33-34,37-40H,8,11,20-23H2,1-4H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t26-,27+,33?,34?,37-,38?,39?,40-/m0/s1
• InChIKey: BEIPHIXYWRYJAR-CEUBYOSSSA-N
• XLogP: 7.56
• TPSA: 154.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401795) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C(=O)N[C@@H](C)c5ccccc5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is BEIPHIXYWRYJAR-CEUBYOSSSA-N. The full InChI is InChI=1S/C45H51N7O5/c1-26(28-9-6-5-7-10-28)48-43(53)39-34-21-20-33(23-34)38(39)42-47-25-36(50-42)32-18-14-30(15-19-32)29-12-16-31(17-13-29)35-24-46-41(49-35)37-11-8-22-52(37)44(54)40(27(2)56-3)51-45(55)57-4/h5-7,9-10,12-19,24-27,33-34,37-40H,8,11,20-23H2,1-4H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t26-,27+,33?,34?,37-,38?,39?,40-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 769.95 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[(1S)-1-phenylethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130401795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).