(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

C43H48N8O4 — CID 68607472

About (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 68607472) has the molecular formula C43H48N8O4 and a molecular weight of 740.91 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
• PubChem CID: 68607472
• Molecular Formula: C43H48N8O4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.38
• IUPAC Name: (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CCCN(C(=O)O)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C43H48N8O4/c1-48(2)38(32-9-4-3-5-10-32)42(53)51-24-8-13-37(51)40-45-26-35(47-40)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-25-44-39(46-34)36-12-7-23-50(36)41(52)33-11-6-22-49(27-33)43(54)55/h3-5,9-10,14-21,25-26,33,36-38H,6-8,11-13,22-24,27H2,1-2H3,(H,44,46)(H,45,47)(H,54,55)/t33-,36+,37+,38-/m1/s1
• InChIKey: CEYOVLVOWOPFCT-ZESHPCRNSA-N
• XLogP: 7.15
• TPSA: 141.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (CID 68607472) is (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CCCN(C(=O)O)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?

The InChIKey is CEYOVLVOWOPFCT-ZESHPCRNSA-N. The full InChI is InChI=1S/C43H48N8O4/c1-48(2)38(32-9-4-3-5-10-32)42(53)51-24-8-13-37(51)40-45-26-35(47-40)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-25-44-39(46-34)36-12-7-23-50(36)41(52)33-11-6-22-49(27-33)43(54)55/h3-5,9-10,14-21,25-26,33,36-38H,6-8,11-13,22-24,27H2,1-2H3,(H,44,46)(H,45,47)(H,54,55)/t33-,36+,37+,38-/m1/s1.

What are the key properties of (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?

(3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 740.91 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68607472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).