3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide

C54H58N10O6 — CID 90982498

About 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide

3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide (PubChem CID 90982498) has the molecular formula C54H58N10O6 and a molecular weight of 943.12 g/mol. Its IUPAC name is 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide
• PubChem CID: 90982498
• Molecular Formula: C54H58N10O6
• Molecular Weight: 943.12 g/mol
• Exact Mass: 942.45
• IUPAC Name: 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide
• SMILES: O=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)N5CCC(O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CCC(O)C1
• InChI: InChI=1S/C54H58N10O6/c65-41-25-29-61(33-41)53(69)59-47(39-9-3-1-4-10-39)51(67)63-27-7-13-45(63)49-55-31-43(57-49)37-21-17-35(18-22-37)15-16-36-19-23-38(24-20-36)44-32-56-50(58-44)46-14-8-28-64(46)52(68)48(40-11-5-2-6-12-40)60-54(70)62-30-26-42(66)34-62/h1-6,9-12,17-24,31-32,41-42,45-48,51,65-67H,7-8,13-14,25-30,33-34H2,(H,55,57)(H,56,58)(H,59,69)(H,60,70)
• InChIKey: BLDXCNFXZMVGLV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 206.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.12
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide?

The IUPAC name of 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide (CID 90982498) is 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide is O=C(NC(C(=O)N1CCCC1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc(C5CCCN5C(O)C(NC(=O)N5CCC(O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CCC(O)C1.

What is the InChIKey of 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide?

The InChIKey is BLDXCNFXZMVGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N10O6/c65-41-25-29-61(33-41)53(69)59-47(39-9-3-1-4-10-39)51(67)63-27-7-13-45(63)49-55-31-43(57-49)37-21-17-35(18-22-37)15-16-36-19-23-38(24-20-36)44-32-56-50(58-44)46-14-8-28-64(46)52(68)48(40-11-5-2-6-12-40)60-54(70)62-30-26-42(66)34-62/h1-6,9-12,17-24,31-32,41-42,45-48,51,65-67H,7-8,13-14,25-30,33-34H2,(H,55,57)(H,56,58)(H,59,69)(H,60,70).

What are the key properties of 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide?

3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide has a molecular weight of 943.12 g/mol, XLogP of 6.02, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[2-hydroxy-2-[2-[5-[4-[2-[4-[2-[1-[2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 90982498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).