methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate

C24H33N3O6S — CID 57088802

About methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 57088802) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 57088802
• Molecular Formula: C24H33N3O6S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.21
• IUPAC Name: methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc(C(=O)N2CC[C@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1
• InChI: InChI=1S/C24H33N3O6S/c1-15(2)20-21-18(27(23(20)29)34(4,31)32)11-13-26(21)22(28)17-9-7-16(8-10-17)14-25-12-5-6-19(25)24(30)33-3/h7-10,15,18-21H,5-6,11-14H2,1-4H3/t18-,19-,20+,21-/m0/s1
• InChIKey: OLBHNFDVLTXOKL-BURNTYAHSA-N
• XLogP: 1.48
• TPSA: 104.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate (CID 57088802) is methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc(C(=O)N2CC[C@H]3[C@H]2[C@@H](C(C)C)C(=O)N3S(C)(=O)=O)cc1.

What is the InChIKey of methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is OLBHNFDVLTXOKL-BURNTYAHSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-15(2)20-21-18(27(23(20)29)34(4,31)32)11-13-26(21)22(28)17-9-7-16(8-10-17)14-25-12-5-6-19(25)24(30)33-3/h7-10,15,18-21H,5-6,11-14H2,1-4H3/t18-,19-,20+,21-/m0/s1.

What are the key properties of methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[4-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57088802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).