(2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C32H32Cl2F2N4O3 — CID 160836577

About (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 160836577) has the molecular formula C32H32Cl2F2N4O3 and a molecular weight of 629.54 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• PubChem CID: 160836577
• Molecular Formula: C32H32Cl2F2N4O3
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.18
• IUPAC Name: (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
• SMILES: COc1cc(C(=O)CN)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C32H32Cl2F2N4O3/c1-31(2,3)14-26-32(16-38,20-10-9-18(33)13-22(20)35)27(19-6-5-7-21(34)28(19)36)29(40-26)30(42)39-23-11-8-17(24(41)15-37)12-25(23)43-4/h5-13,26-27,29,40H,14-15,37H2,1-4H3,(H,39,42)/t26-,27-,29+,32-/m0/s1
• InChIKey: SHMHQRCFIBMLJP-DOHZKUFZSA-N
• XLogP: 6.38
• TPSA: 117.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 160836577) is (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1cc(C(=O)CN)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

The InChIKey is SHMHQRCFIBMLJP-DOHZKUFZSA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O3/c1-31(2,3)14-26-32(16-38,20-10-9-18(33)13-22(20)35)27(19-6-5-7-21(34)28(19)36)29(40-26)30(42)39-23-11-8-17(24(41)15-37)12-25(23)43-4/h5-13,26-27,29,40H,14-15,37H2,1-4H3,(H,39,42)/t26-,27-,29+,32-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?

(2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 629.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-N-[4-(2-aminoacetyl)-2-methoxyphenyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160836577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).