methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C32H45N5O9S — CID 58558602

About methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58558602) has the molecular formula C32H45N5O9S and a molecular weight of 675.81 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 58558602
• Molecular Formula: C32H45N5O9S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.29
• IUPAC Name: methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=CC1CC1(CC(=O)[C@@H]1C[C@@H](Oc2ccnc(N3CCOCC3)n2)CN1C(=O)[C@@H](CC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H45N5O9S/c1-6-20-17-32(20,29(41)35-47(42,43)22-7-8-22)18-25(38)24-15-21(19-37(24)28(40)23(31(2,3)4)16-27(39)44-5)46-26-9-10-33-30(34-26)36-11-13-45-14-12-36/h6,9-10,20-24H,1,7-8,11-19H2,2-5H3,(H,35,41)/t20?,21-,23-,24+,32?/m1/s1
• InChIKey: OSRBLWJMDOGRTO-CMDXMYFRSA-N
• XLogP: 1.65
• TPSA: 174.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58558602) is methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=CC1CC1(CC(=O)[C@@H]1C[C@@H](Oc2ccnc(N3CCOCC3)n2)CN1C(=O)[C@@H](CC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is OSRBLWJMDOGRTO-CMDXMYFRSA-N. The full InChI is InChI=1S/C32H45N5O9S/c1-6-20-17-32(20,29(41)35-47(42,43)22-7-8-22)18-25(38)24-15-21(19-37(24)28(40)23(31(2,3)4)16-27(39)44-5)46-26-9-10-33-30(34-26)36-11-13-45-14-12-36/h6,9-10,20-24H,1,7-8,11-19H2,2-5H3,(H,35,41)/t20?,21-,23-,24+,32?/m1/s1.

What are the key properties of methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 675.81 g/mol, XLogP of 1.65, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58558602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).