cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H51N5O9S2 — CID 86574746

About cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86574746) has the molecular formula C38H51N5O9S2 and a molecular weight of 785.99 g/mol. Its IUPAC name is cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86574746
• Molecular Formula: C38H51N5O9S2
• Molecular Weight: 785.99 g/mol
• Exact Mass: 785.31
• IUPAC Name: cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3cc(OC)ccc3OC)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C38H51N5O9S2/c1-8-23-19-38(23,34(46)42-54(48,49)37(5)15-16-37)41-31(44)28-17-22(27-21-53-32(39-27)26-18-25(50-6)13-14-29(26)51-7)20-43(28)33(45)30(36(2,3)4)40-35(47)52-24-11-9-10-12-24/h8,13-14,18,21-24,28,30H,1,9-12,15-17,19-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,28+,30?,38-/m1/s1
• InChIKey: SAKMNKWYNTXEBW-WMLWPRCNSA-N
• XLogP: 4.65
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.99
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86574746) is cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](c2csc(-c3cc(OC)ccc3OC)n2)CN1C(=O)C(NC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SAKMNKWYNTXEBW-WMLWPRCNSA-N. The full InChI is InChI=1S/C38H51N5O9S2/c1-8-23-19-38(23,34(46)42-54(48,49)37(5)15-16-37)41-31(44)28-17-22(27-21-53-32(39-27)26-18-25(50-6)13-14-29(26)51-7)20-43(28)33(45)30(36(2,3)4)40-35(47)52-24-11-9-10-12-24/h8,13-14,18,21-24,28,30H,1,9-12,15-17,19-20H2,2-7H3,(H,40,47)(H,41,44)(H,42,46)/t22-,23-,28+,30?,38-/m1/s1.

What are the key properties of cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 785.99 g/mol, XLogP of 4.65, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[1-[(2S,4R)-4-[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86574746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).