[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C33H36N8O6 — CID 67003911

About [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 67003911) has the molecular formula C33H36N8O6 and a molecular weight of 640.70 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 67003911
• Molecular Formula: C33H36N8O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](C)NC(=O)O)[nH]3)cc2)[nH]1
• InChI: InChI=1S/C33H36N8O6/c1-20(36-32(44)45)30(42)40-16-4-6-26(40)28-34-18-24(38-28)14-12-22-8-10-23(11-9-22)13-15-25-19-35-29(39-25)27-7-5-17-41(27)31(43)21(2)37-33(46)47-3/h8-11,18-21,26-27,36H,4-7,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,46)(H,44,45)/t20-,21-,26-,27-/m0/s1
• InChIKey: GPHHJZNOUAVZFL-YDNHHRFVSA-N
• XLogP: 2.66
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
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)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 67003911) is [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(C#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](C)NC(=O)O)[nH]3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is GPHHJZNOUAVZFL-YDNHHRFVSA-N. The full InChI is InChI=1S/C33H36N8O6/c1-20(36-32(44)45)30(42)40-16-4-6-26(40)28-34-18-24(38-28)14-12-22-8-10-23(11-9-22)13-15-25-19-35-29(39-25)27-7-5-17-41(27)31(43)21(2)37-33(46)47-3/h8-11,18-21,26-27,36H,4-7,16-17H2,1-3H3,(H,34,38)(H,35,39)(H,37,46)(H,44,45)/t20-,21-,26-,27-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 640.70 g/mol, XLogP of 2.66, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 67003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).