cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H45N7O8S — CID 25115251

About cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25115251) has the molecular formula C38H45N7O8S and a molecular weight of 759.89 g/mol. Its IUPAC name is cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25115251
• Molecular Formula: C38H45N7O8S
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.31
• IUPAC Name: cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)c(OC)cc3nc2-c2cccs2)CN1C(=O)[C@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NC#N
• InChI: InChI=1S/C38H45N7O8S/c1-7-21-18-38(21,35(48)40-20-39)44-32(46)26-15-23(19-45(26)34(47)31(37(2,3)4)43-36(49)53-22-11-8-9-12-22)52-33-30(29-13-10-14-54-29)41-24-16-27(50-5)28(51-6)17-25(24)42-33/h7,10,13-14,16-17,21-23,26,31H,1,8-9,11-12,15,18-19H2,2-6H3,(H,40,48)(H,43,49)(H,44,46)/t21?,23-,26+,31+,38-/m1/s1
• InChIKey: QNDUNHYPLJDPDF-DTLGHVFHSA-N
• XLogP: 4.47
• TPSA: 194.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25115251) is cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)c(OC)cc3nc2-c2cccs2)CN1C(=O)[C@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NC#N.

What is the InChIKey of cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QNDUNHYPLJDPDF-DTLGHVFHSA-N. The full InChI is InChI=1S/C38H45N7O8S/c1-7-21-18-38(21,35(48)40-20-39)44-32(46)26-15-23(19-45(26)34(47)31(37(2,3)4)43-36(49)53-22-11-8-9-12-22)52-33-30(29-13-10-14-54-29)41-24-16-27(50-5)28(51-6)17-25(24)42-33/h7,10,13-14,16-17,21-23,26,31H,1,8-9,11-12,15,18-19H2,2-6H3,(H,40,48)(H,43,49)(H,44,46)/t21?,23-,26+,31+,38-/m1/s1.

What are the key properties of cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 759.89 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(2R)-1-[(2S,4R)-2-[[(1R)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6,7-dimethoxy-3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25115251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).