methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C45H53N7O6 — CID 58185572

About methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 58185572) has the molecular formula C45H53N7O6 and a molecular weight of 787.96 g/mol. Its IUPAC name is methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 58185572
• Molecular Formula: C45H53N7O6
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.41
• IUPAC Name: methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5[C@@H]6CC[C@@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C45H53N7O6/c1-24(2)33(22-37(53)57-5)43(54)51-31-16-15-30(21-31)40(51)42-47-34-18-11-27(19-35(34)48-42)8-7-26-9-12-28(13-10-26)36-23-46-41(49-36)39-29-14-17-32(20-29)52(39)44(55)38(25(3)4)50-45(56)58-6/h9-13,18-19,23-25,29-33,38-40H,14-17,20-22H2,1-6H3,(H,46,49)(H,47,48)(H,50,56)/t29-,30-,31+,32+,33+,38+,39+,40+/m1/s1
• InChIKey: COZYUEUIGKBVIE-VFOCHJKZSA-N
• XLogP: 6.67
• TPSA: 162.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 58185572) is methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5[C@@H]6CC[C@@H](C6)N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is COZYUEUIGKBVIE-VFOCHJKZSA-N. The full InChI is InChI=1S/C45H53N7O6/c1-24(2)33(22-37(53)57-5)43(54)51-31-16-15-30(21-31)40(51)42-47-34-18-11-27(19-35(34)48-42)8-7-26-9-12-28(13-10-26)36-23-46-41(49-36)39-29-14-17-32(20-29)52(39)44(55)38(25(3)4)50-45(56)58-6/h9-13,18-19,23-25,29-33,38-40H,14-17,20-22H2,1-6H3,(H,46,49)(H,47,48)(H,50,56)/t29-,30-,31+,32+,33+,38+,39+,40+/m1/s1.

What are the key properties of methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 787.96 g/mol, XLogP of 6.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1S,3S,4R)-3-[6-[2-[4-[2-[(1S,3S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58185572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).