methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate

C32H36N4O9S — CID 70568923

About methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate

methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 70568923) has the molecular formula C32H36N4O9S and a molecular weight of 652.73 g/mol. Its IUPAC name is methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate
• PubChem CID: 70568923
• Molecular Formula: C32H36N4O9S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.22
• IUPAC Name: methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)[C@H]1CCN(C(=O)[C@H](Nc2cccc(C(N)=O)c2)c2ccc(OC)c(OC)c2)[C@H]1c1cc(NC(C)=O)ccc1S(C)(=O)=O
• InChI: InChI=1S/C32H36N4O9S/c1-18(37)34-22-10-12-27(46(5,41)42)24(17-22)29-23(32(40)45-4)13-14-36(29)31(39)28(19-9-11-25(43-2)26(16-19)44-3)35-21-8-6-7-20(15-21)30(33)38/h6-12,15-17,23,28-29,35H,13-14H2,1-5H3,(H2,33,38)(H,34,37)/t23-,28+,29+/m0/s1
• InChIKey: PDRBHOXLMVRIQH-TWRBBEJXSA-N
• XLogP: 3.08
• TPSA: 183.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate (CID 70568923) is methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(C(=O)[C@H](Nc2cccc(C(N)=O)c2)c2ccc(OC)c(OC)c2)[C@H]1c1cc(NC(C)=O)ccc1S(C)(=O)=O.

What is the InChIKey of methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

The InChIKey is PDRBHOXLMVRIQH-TWRBBEJXSA-N. The full InChI is InChI=1S/C32H36N4O9S/c1-18(37)34-22-10-12-27(46(5,41)42)24(17-22)29-23(32(40)45-4)13-14-36(29)31(39)28(19-9-11-25(43-2)26(16-19)44-3)35-21-8-6-7-20(15-21)30(33)38/h6-12,15-17,23,28-29,35H,13-14H2,1-5H3,(H2,33,38)(H,34,37)/t23-,28+,29+/m0/s1.

What are the key properties of methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate?

methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 652.73 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-2-(5-acetamido-2-methylsulfonylphenyl)-1-[(2R)-2-(3-carbamoylanilino)-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 70568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).