(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

C38H46N8O3 — CID 70877668

About (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 70877668) has the molecular formula C38H46N8O3 and a molecular weight of 662.84 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 70877668
• Molecular Formula: C38H46N8O3
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.37
• IUPAC Name: (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
• SMILES: CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C38H46N8O3/c1-23(2)33(39)37(47)45-19-5-7-31(45)35-41-21-29(43-35)27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)30-22-42-36(44-30)32-8-6-20-46(32)38(48)34(40)24(3)49-4/h11-18,21-24,31-34H,5-8,19-20,39-40H2,1-4H3,(H,41,43)(H,42,44)/t24-,31+,32+,33+,34+/m1/s1
• InChIKey: UHPQDCRVYCBENQ-ACRHKWHNSA-N
• XLogP: 4.54
• TPSA: 159.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
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 (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 70877668) is (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is CO[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

The InChIKey is UHPQDCRVYCBENQ-ACRHKWHNSA-N. The full InChI is InChI=1S/C38H46N8O3/c1-23(2)33(39)37(47)45-19-5-7-31(45)35-41-21-29(43-35)27-15-11-25(12-16-27)9-10-26-13-17-28(18-14-26)30-22-42-36(44-30)32-8-6-20-46(32)38(48)34(40)24(3)49-4/h11-18,21-24,31-34H,5-8,19-20,39-40H2,1-4H3,(H,41,43)(H,42,44)/t24-,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one?

(2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 662.84 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S,3R)-2-amino-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 70877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).