(2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid

C36H36Cl2F2N4O8 — CID 71738357

About (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid

(2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid (PubChem CID 71738357) has the molecular formula C36H36Cl2F2N4O8 and a molecular weight of 761.61 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid
• PubChem CID: 71738357
• Molecular Formula: C36H36Cl2F2N4O8
• Molecular Weight: 761.61 g/mol
• Exact Mass: 760.19
• IUPAC Name: (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid
• SMILES: COc1cc(C(=O)OCOC(=O)N[C@@H](C)C(=O)O)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/C36H36Cl2F2N4O8/c1-18(32(46)47)42-34(49)52-17-51-33(48)19-9-12-25(26(13-19)50-5)43-31(45)30-28(21-7-6-8-23(38)29(21)40)36(16-41,27(44-30)15-35(2,3)4)22-11-10-20(37)14-24(22)39/h6-14,18,27-28,30,44H,15,17H2,1-5H3,(H,42,49)(H,43,45)(H,46,47)/t18-,27-,28-,30+,36-/m0/s1
• InChIKey: RYHJTAUBALMCKF-SXLDQFJLSA-N
• XLogP: 6.55
• TPSA: 176.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.61
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid (CID 71738357) is (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid is COc1cc(C(=O)OCOC(=O)N[C@@H](C)C(=O)O)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 (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid?

The InChIKey is RYHJTAUBALMCKF-SXLDQFJLSA-N. The full InChI is InChI=1S/C36H36Cl2F2N4O8/c1-18(32(46)47)42-34(49)52-17-51-33(48)19-9-12-25(26(13-19)50-5)43-31(45)30-28(21-7-6-8-23(38)29(21)40)36(16-41,27(44-30)15-35(2,3)4)22-11-10-20(37)14-24(22)39/h6-14,18,27-28,30,44H,15,17H2,1-5H3,(H,42,49)(H,43,45)(H,46,47)/t18-,27-,28-,30+,36-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid?

(2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid has a molecular weight of 761.61 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxymethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 71738357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).