methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C38H39Cl2F2N3O6 — CID 56603069

About methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 56603069) has the molecular formula C38H39Cl2F2N3O6 and a molecular weight of 742.65 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 56603069
• Molecular Formula: C38H39Cl2F2N3O6
• Molecular Weight: 742.65 g/mol
• Exact Mass: 741.22
• IUPAC Name: methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2C[C@H]2C[C@@H]2C(=O)OC)c(OC)c1
• InChI: InChI=1S/C38H39Cl2F2N3O6/c1-37(2,3)17-30-38(19-43,25-12-11-22(39)16-27(25)41)31(23-8-7-9-26(40)32(23)42)33(45(30)18-21-14-24(21)36(48)51-6)34(46)44-28-13-10-20(35(47)50-5)15-29(28)49-4/h7-13,15-16,21,24,30-31,33H,14,17-18H2,1-6H3,(H,44,46)/t21-,24+,30+,31+,33-,38+/m1/s1
• InChIKey: KYSYWNMCIRJKOW-ICYRUJSNSA-N
• XLogP: 7.55
• TPSA: 117.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.65
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 56603069) is methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)[C@H](CC(C)(C)C)N2C[C@H]2C[C@@H]2C(=O)OC)c(OC)c1.

What is the InChIKey of methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is KYSYWNMCIRJKOW-ICYRUJSNSA-N. The full InChI is InChI=1S/C38H39Cl2F2N3O6/c1-37(2,3)17-30-38(19-43,25-12-11-22(39)16-27(25)41)31(23-8-7-9-26(40)32(23)42)33(45(30)18-21-14-24(21)36(48)51-6)34(46)44-28-13-10-20(35(47)50-5)15-29(28)49-4/h7-13,15-16,21,24,30-31,33H,14,17-18H2,1-6H3,(H,44,46)/t21-,24+,30+,31+,33-,38+/m1/s1.

What are the key properties of methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 742.65 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-[[(1S,2S)-2-methoxycarbonylcyclopropyl]methyl]pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 56603069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).