(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]pentanedioic acid

C38H38Cl2F2N4O10 — CID 71738208

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]pentanedioic 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]pentanedioic acid (PubChem CID 71738208) has the molecular formula C38H38Cl2F2N4O10 and a molecular weight of 819.64 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]pentanedioic 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]pentanedioic acid
• PubChem CID: 71738208
• Molecular Formula: C38H38Cl2F2N4O10
• Molecular Weight: 819.64 g/mol
• Exact Mass: 818.19
• 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]pentanedioic acid
• SMILES: COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)O)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/C38H38Cl2F2N4O10/c1-37(2,3)16-28-38(17-43,22-10-9-20(39)15-24(22)41)30(21-6-5-7-23(40)31(21)42)32(46-28)33(49)44-25-11-8-19(14-27(25)54-4)35(52)55-18-56-36(53)45-26(34(50)51)12-13-29(47)48/h5-11,14-15,26,28,30,32,46H,12-13,16,18H2,1-4H3,(H,44,49)(H,45,53)(H,47,48)(H,50,51)/t26-,28-,30-,32+,38-/m0/s1
• InChIKey: XVVVOANZSWBBRN-GJYMCLDQSA-N
• XLogP: 6.40
• TPSA: 213.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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]pentanedioic 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]pentanedioic acid (CID 71738208) 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]pentanedioic 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]pentanedioic 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]pentanedioic acid is COc1cc(C(=O)OCOC(=O)N[C@@H](CCC(=O)O)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]pentanedioic acid?

The InChIKey is XVVVOANZSWBBRN-GJYMCLDQSA-N. The full InChI is InChI=1S/C38H38Cl2F2N4O10/c1-37(2,3)16-28-38(17-43,22-10-9-20(39)15-24(22)41)30(21-6-5-7-23(40)31(21)42)32(46-28)33(49)44-25-11-8-19(14-27(25)54-4)35(52)55-18-56-36(53)45-26(34(50)51)12-13-29(47)48/h5-11,14-15,26,28,30,32,46H,12-13,16,18H2,1-4H3,(H,44,49)(H,45,53)(H,47,48)(H,50,51)/t26-,28-,30-,32+,38-/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]pentanedioic 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]pentanedioic acid has a molecular weight of 819.64 g/mol, XLogP of 6.40, 14 rotatable bonds, 5 hydrogen bond donors, and 10 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]pentanedioic acid is sourced from PubChem (CID 71738208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).