(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile

C26H30Cl2N2O2 — CID 149414102

About (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile

(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile (PubChem CID 149414102) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile
• PubChem CID: 149414102
• Molecular Formula: C26H30Cl2N2O2
• Molecular Weight: 473.44 g/mol
• Exact Mass: 472.17
• IUPAC Name: (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile
• SMILES: CC(C)C[C@@H]1N[C@@H](C(=O)CCCCO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30Cl2N2O2/c1-17(2)14-23-26(16-29,19-9-11-20(27)12-10-19)24(18-6-5-7-21(28)15-18)25(30-23)22(32)8-3-4-13-31/h5-7,9-12,15,17,23-25,30-31H,3-4,8,13-14H2,1-2H3/t23-,24-,25-,26-/m0/s1
• InChIKey: YRVJHLRXUSKQMN-CQJMVLFOSA-N
• XLogP: 5.66
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile?

The IUPAC name of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile (CID 149414102) is (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile.

What is the SMILES notation for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile?

The canonical SMILES for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile is CC(C)C[C@@H]1N[C@@H](C(=O)CCCCO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.

What is the InChIKey of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile?

The InChIKey is YRVJHLRXUSKQMN-CQJMVLFOSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-17(2)14-23-26(16-29,19-9-11-20(27)12-10-19)24(18-6-5-7-21(28)15-18)25(30-23)22(32)8-3-4-13-31/h5-7,9-12,15,17,23-25,30-31H,3-4,8,13-14H2,1-2H3/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile?

(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile has a molecular weight of 473.44 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 149414102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).