4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C30H27Cl2F2N3O4 — CID 170673445

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 170673445) has the molecular formula C30H27Cl2F2N3O4 and a molecular weight of 602.47 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 170673445
• Molecular Formula: C30H27Cl2F2N3O4
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.13
• IUPAC Name: 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: [C-]#[N+][C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C30H27Cl2F2N3O4/c1-15(2)12-24-30(35-3,19-10-9-17(31)14-21(19)33)25(18-6-5-7-20(32)26(18)34)27(37-24)28(38)36-22-11-8-16(29(39)40)13-23(22)41-4/h5-11,13-15,24-25,27,37H,12H2,1-2,4H3,(H,36,38)(H,39,40)/t24-,25-,27+,30+/m0/s1
• InChIKey: ZLQAYSYLPAPALV-VBVRERCOSA-N
• XLogP: 6.90
• TPSA: 92.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 170673445) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is [C-]#[N+][C@]1(c2ccc(Cl)cc2F)[C@H](CC(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1cccc(Cl)c1F.

What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is ZLQAYSYLPAPALV-VBVRERCOSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O4/c1-15(2)12-24-30(35-3,19-10-9-17(31)14-21(19)33)25(18-6-5-7-20(32)26(18)34)27(37-24)28(38)36-22-11-8-16(29(39)40)13-23(22)41-4/h5-11,13-15,24-25,27,37H,12H2,1-2,4H3,(H,36,38)(H,39,40)/t24-,25-,27+,30+/m0/s1.

What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 602.47 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-isocyano-5-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 170673445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).