2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C28H33Cl2N3O3 — CID 67296981

About 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67296981) has the molecular formula C28H33Cl2N3O3 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 67296981
• Molecular Formula: C28H33Cl2N3O3
• Molecular Weight: 530.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@@](C#N)(c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1)C(=O)O
• InChI: InChI=1S/C28H33Cl2N3O3/c1-16(2)23(26(35)36)33-25(34)24-22(17-7-6-8-20(30)13-17)28(15-31,18-9-11-19(29)12-10-18)21(32-24)14-27(3,4)5/h6-13,16,21-24,32H,14H2,1-5H3,(H,33,34)(H,35,36)/t21-,22-,23?,24+,28-/m1/s1
• InChIKey: DFNMDCGTAQHKHZ-CCFFPZIKSA-N
• XLogP: 5.54
• TPSA: 102.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 67296981) is 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)[C@H]1N[C@H](CC(C)(C)C)[C@@](C#N)(c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1)C(=O)O.

What is the InChIKey of 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

The InChIKey is DFNMDCGTAQHKHZ-CCFFPZIKSA-N. The full InChI is InChI=1S/C28H33Cl2N3O3/c1-16(2)23(26(35)36)33-25(34)24-22(17-7-6-8-20(30)13-17)28(15-31,18-9-11-19(29)12-10-18)21(32-24)14-27(3,4)5/h6-13,16,21-24,32H,14H2,1-5H3,(H,33,34)(H,35,36)/t21-,22-,23?,24+,28-/m1/s1.

What are the key properties of 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?

2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 530.50 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67296981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).