methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate

C46H52N6O5 — CID 58209597

About methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate (PubChem CID 58209597) has the molecular formula C46H52N6O5 and a molecular weight of 768.96 g/mol. Its IUPAC name is methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 58209597
• Molecular Formula: C46H52N6O5
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.40
• IUPAC Name: methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@H](C2=NC=C(c3ccc(C#Cc4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)cc4)cc3)C2)C[C@@H]2C[C@@H]21)C(C)C
• InChI: InChI=1S/C46H52N6O5/c1-25(2)35(22-42(54)57-6)45(55)51-38-18-32(38)20-40(51)36-17-34(23-47-36)30-13-9-28(10-14-30)7-8-29-11-15-31(16-12-29)37-24-48-44(50-37)41-21-33-19-39(33)52(41)46(56)43(26(3)4)49-27(5)53/h9-16,23-26,32-33,35,38-41,43H,17-22H2,1-6H3,(H,48,50)(H,49,53)/t32-,33-,35-,38-,39-,40-,41-,43-/m0/s1
• InChIKey: ILTOKWMKDYCPCH-HZUCPTBFSA-N
• XLogP: 6.31
• TPSA: 137.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate (CID 58209597) is methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1[C@H](C2=NC=C(c3ccc(C#Cc4ccc(-c5cnc([C@@H]6C[C@@H]7C[C@@H]7N6C(=O)[C@@H](NC(C)=O)C(C)C)[nH]5)cc4)cc3)C2)C[C@@H]2C[C@@H]21)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The InChIKey is ILTOKWMKDYCPCH-HZUCPTBFSA-N. The full InChI is InChI=1S/C46H52N6O5/c1-25(2)35(22-42(54)57-6)45(55)51-38-18-32(38)20-40(51)36-17-34(23-47-36)30-13-9-28(10-14-30)7-8-29-11-15-31(16-12-29)37-24-48-44(50-37)41-21-33-19-39(33)52(41)46(56)43(26(3)4)49-27(5)53/h9-16,23-26,32-33,35,38-41,43H,17-22H2,1-6H3,(H,48,50)(H,49,53)/t32-,33-,35-,38-,39-,40-,41-,43-/m0/s1.

What are the key properties of methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate has a molecular weight of 768.96 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1S,3S,5S)-3-[4-[4-[2-[4-[2-[(1S,3S,5S)-2-[(2S)-2-acetamido-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58209597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).