methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate

C37H43N7O3 — CID 163674164

About methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate

methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate (PubChem CID 163674164) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate.

Molecular Properties

• Compound Name: methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate
• PubChem CID: 163674164
• Molecular Formula: C37H43N7O3
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.34
• IUPAC Name: methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate
• SMILES: CO/C(N)=N\[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C=O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H43N7O3/c1-21(2)33(43-37(38)47-3)36(46)44-16-4-5-31(44)34-39-18-29(41-34)24-10-6-22(7-11-24)23-8-12-25(13-9-23)30-19-40-35(42-30)32-27-15-14-26(17-27)28(32)20-45/h6-13,18-21,26-28,31-33H,4-5,14-17H2,1-3H3,(H2,38,43)(H,39,41)(H,40,42)/t26?,27?,28?,31-,32?,33-/m0/s1
• InChIKey: JFEKDWZQRVZAGF-NGPYCHARSA-N
• XLogP: 6.11
• TPSA: 142.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate?

The IUPAC name of methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate (CID 163674164) is methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate.

What is the SMILES notation for methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate?

The canonical SMILES for methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate is CO/C(N)=N\[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C=O)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate?

The InChIKey is JFEKDWZQRVZAGF-NGPYCHARSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-21(2)33(43-37(38)47-3)36(46)44-16-4-5-31(44)34-39-18-29(41-34)24-10-6-22(7-11-24)23-8-12-25(13-9-23)30-19-40-35(42-30)32-27-15-14-26(17-27)28(32)20-45/h6-13,18-21,26-28,31-33H,4-5,14-17H2,1-3H3,(H2,38,43)(H,39,41)(H,40,42)/t26?,27?,28?,31-,32?,33-/m0/s1.

What are the key properties of methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate?

methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate has a molecular weight of 633.80 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[(2S)-1-[(2S)-2-[5-[4-[4-[2-(3-formyl-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]carbamimidate is sourced from PubChem (CID 163674164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).