3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide

C46H54N8O4 — CID 163414508

About 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 163414508) has the molecular formula C46H54N8O4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 163414508
• Molecular Formula: C46H54N8O4
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.43
• IUPAC Name: 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CO[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C(=O)N[C@H](c5cccnc5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H54N8O4/c1-26(2)41(35-8-6-20-47-23-35)53-45(56)40-34-19-18-33(22-34)39(40)44-49-25-37(52-44)32-16-12-30(13-17-32)29-10-14-31(15-11-29)36-24-48-43(51-36)38-9-7-21-54(38)46(57)42(27(3)58-5)50-28(4)55/h6,8,10-17,20,23-27,33-34,38-42H,7,9,18-19,21-22H2,1-5H3,(H,48,51)(H,49,52)(H,50,55)(H,53,56)/t27-,33?,34?,38+,39?,40?,41+,42+/m1/s1
• InChIKey: ADGFGXPFSYXYLN-BOEXUOKHSA-N
• XLogP: 7.38
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 163414508) is 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide is CO[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)C5C(=O)N[C@H](c5cccnc5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is ADGFGXPFSYXYLN-BOEXUOKHSA-N. The full InChI is InChI=1S/C46H54N8O4/c1-26(2)41(35-8-6-20-47-23-35)53-45(56)40-34-19-18-33(22-34)39(40)44-49-25-37(52-44)32-16-12-30(13-17-32)29-10-14-31(15-11-29)36-24-48-43(51-36)38-9-7-21-54(38)46(57)42(27(3)58-5)50-28(4)55/h6,8,10-17,20,23-27,33-34,38-42H,7,9,18-19,21-22H2,1-5H3,(H,48,51)(H,49,52)(H,50,55)(H,53,56)/t27-,33?,34?,38+,39?,40?,41+,42+/m1/s1.

What are the key properties of 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide?

3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 782.99 g/mol, XLogP of 7.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[2-[(2S)-1-[(2S,3R)-2-acetamido-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 163414508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).