(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide (PubChem CID 25106044) has the molecular formula C34H41N5O7S2 and a molecular weight of 695.86 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide
PubChem CID	25106044
Molecular Formula	C34H41N5O7S2
Molecular Weight	695.86 g/mol
Exact Mass	695.24
IUPAC Name	(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide
SMILES	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2CCc2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChI	InChI=1S/C34H41N5O7S2/c1-5-20-18-34(20,32(43)38-48(44,45)23-13-14-23)37-29(41)27-17-21(19-39(27)31(42)28(40)33(2,3)4)46-30-26(15-12-22-9-8-16-47-22)35-24-10-6-7-11-25(24)36-30/h5-11,16,20-21,23,27-28,40H,1,12-15,17-19H2,2-4H3,(H,37,41)(H,38,43)/t20-,21-,27+,28-,34-/m1/s1
InChIKey	UQTGHTZLPPKBHW-CCCOLNMFSA-N
XLogP	2.90
TPSA	167.89 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide (CID 25106044) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2CCc2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is UQTGHTZLPPKBHW-CCCOLNMFSA-N. The full InChI is InChI=1S/C34H41N5O7S2/c1-5-20-18-34(20,32(43)38-48(44,45)23-13-14-23)37-29(41)27-17-21(19-39(27)31(42)28(40)33(2,3)4)46-30-26(15-12-22-9-8-16-47-22)35-24-10-6-7-11-25(24)36-30/h5-11,16,20-21,23,27-28,40H,1,12-15,17-19H2,2-4H3,(H,37,41)(H,38,43)/t20-,21-,27+,28-,34-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 695.86 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-[3-(2-thiophen-2-ylethyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25106044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).