(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide

C41H39N6O6+ — CID 87365471

About (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide

(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 87365471) has the molecular formula C41H39N6O6+ and a molecular weight of 711.80 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87365471
• Molecular Formula: C41H39N6O6+
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.29
• IUPAC Name: (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide
• SMILES: NC(=O)[C@@H]1CCC[N+]1(C(=O)[C@H](O)c1ccccc1)c1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)c1
• InChI: InChI=1S/C41H38N6O6/c42-37(50)33-17-9-21-47(33,41(52)36(49)26-12-5-2-6-13-26)29-15-7-14-28(22-29)39-43-24-34(53-39)27-18-19-30-31(23-27)45-38(44-30)32-16-8-20-46(32)40(51)35(48)25-10-3-1-4-11-25/h1-7,10-15,18-19,22-24,32-33,35-36,48-49H,8-9,16-17,20-21H2,(H2-,42,44,45,50)/p+1/t32-,33-,35+,36+,47?/m0/s1
• InChIKey: IKTLNDFIACVCDK-BFEYMXOOSA-O
• XLogP: 5.50
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide (CID 87365471) is (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)[C@H](O)c1ccccc1)c1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]c4c3)o2)c1.

What is the InChIKey of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide?

The InChIKey is IKTLNDFIACVCDK-BFEYMXOOSA-O. The full InChI is InChI=1S/C41H38N6O6/c42-37(50)33-17-9-21-47(33,41(52)36(49)26-12-5-2-6-13-26)29-15-7-14-28(22-29)39-43-24-34(53-39)27-18-19-30-31(23-27)45-38(44-30)32-16-8-20-46(32)40(51)35(48)25-10-3-1-4-11-25/h1-7,10-15,18-19,22-24,32-33,35-36,48-49H,8-9,16-17,20-21H2,(H2-,42,44,45,50)/p+1/t32-,33-,35+,36+,47?/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide?

(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 711.80 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-1-[3-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87365471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).