N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

C47H56N8O8 — CID 163633975

About N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 163633975) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
• PubChem CID: 163633975
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
• SMILES: COCCOc1c(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(C)=O)c4ccccc4)[nH]3)cc2)ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](C)NC(C)=O)[nH]2)c1OCCOC
• InChI: InChI=1S/C47H56N8O8/c1-29(50-30(2)56)46(58)54-21-9-13-39(54)45-49-28-38(53-45)36-20-19-35(42(62-25-23-60-4)43(36)63-26-24-61-5)32-15-17-33(18-16-32)37-27-48-44(52-37)40-14-10-22-55(40)47(59)41(51-31(3)57)34-11-7-6-8-12-34/h6-8,11-12,15-20,27-29,39-41H,9-10,13-14,21-26H2,1-5H3,(H,48,52)(H,49,53)(H,50,56)(H,51,57)/t29-,39+,40+,41-/m1/s1
• InChIKey: HYMYIKLPYHLVRU-VKRKNCBGSA-N
• XLogP: 5.91
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide (CID 163633975) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is COCCOc1c(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(C)=O)c4ccccc4)[nH]3)cc2)ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](C)NC(C)=O)[nH]2)c1OCCOC.

What is the InChIKey of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

The InChIKey is HYMYIKLPYHLVRU-VKRKNCBGSA-N. The full InChI is InChI=1S/C47H56N8O8/c1-29(50-30(2)56)46(58)54-21-9-13-39(54)45-49-28-38(53-45)36-20-19-35(42(62-25-23-60-4)43(36)63-26-24-61-5)32-15-17-33(18-16-32)37-27-48-44(52-37)40-14-10-22-55(40)47(59)41(51-31(3)57)34-11-7-6-8-12-34/h6-8,11-12,15-20,27-29,39-41H,9-10,13-14,21-26H2,1-5H3,(H,48,52)(H,49,53)(H,50,56)(H,51,57)/t29-,39+,40+,41-/m1/s1.

What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide?

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 861.01 g/mol, XLogP of 5.91, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2,3-bis(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 163633975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).