methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H41N5O8S2 — CID 58593974

About methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58593974) has the molecular formula C32H41N5O8S2 and a molecular weight of 687.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58593974
• Molecular Formula: C32H41N5O8S2
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.24
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](COc2cccc(-c3cccs3)n2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H41N5O8S2/c1-6-20-16-32(20,29(40)36-47(42,43)21-12-13-21)35-27(38)23-15-19(17-37(23)28(39)26(31(2,3)4)34-30(41)44-5)18-45-25-11-7-9-22(33-25)24-10-8-14-46-24/h6-11,14,19-21,23,26H,1,12-13,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20?,23+,26-,32-/m1/s1
• InChIKey: APMCCPBLWCIXOP-HCMLRUBBSA-N
• XLogP: 2.85
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58593974) is methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](COc2cccc(-c3cccs3)n2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is APMCCPBLWCIXOP-HCMLRUBBSA-N. The full InChI is InChI=1S/C32H41N5O8S2/c1-6-20-16-32(20,29(40)36-47(42,43)21-12-13-21)35-27(38)23-15-19(17-37(23)28(39)26(31(2,3)4)34-30(41)44-5)18-45-25-11-7-9-22(33-25)24-10-8-14-46-24/h6-11,14,19-21,23,26H,1,12-13,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20?,23+,26-,32-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 687.84 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(6-thiophen-2-yl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).