[3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C36H52N2O10S3 — CID 126705860

About [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

[3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 126705860) has the molecular formula C36H52N2O10S3 and a molecular weight of 769.02 g/mol. Its IUPAC name is [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 126705860
• Molecular Formula: C36H52N2O10S3
• Molecular Weight: 769.02 g/mol
• Exact Mass: 768.28
• IUPAC Name: [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: CCN(C(=O)CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
• InChI: InChI=1S/C36H52N2O10S3/c1-3-38(30-21-24(2)50(44,45)36-29(30)22-35(49-36)51(37,46)47)33(42)19-20-48-34(43)14-10-5-4-9-13-27-28(32(41)23-31(27)40)18-17-26(39)16-15-25-11-7-6-8-12-25/h4,6-9,11-12,22,24,26-28,30-32,39-41H,3,5,10,13-21,23H2,1-2H3,(H2,37,46,47)/b9-4-/t24-,26+,27+,28+,30-,31-,32+/m0/s1
• InChIKey: ZPLRRNKGMRXAJU-GCBWIRCSSA-N
• XLogP: 4.03
• TPSA: 201.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 126705860) is [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is CCN(C(=O)CCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.

What is the InChIKey of [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is ZPLRRNKGMRXAJU-GCBWIRCSSA-N. The full InChI is InChI=1S/C36H52N2O10S3/c1-3-38(30-21-24(2)50(44,45)36-29(30)22-35(49-36)51(37,46)47)33(42)19-20-48-34(43)14-10-5-4-9-13-27-28(32(41)23-31(27)40)18-17-26(39)16-15-25-11-7-6-8-12-25/h4,6-9,11-12,22,24,26-28,30-32,39-41H,3,5,10,13-21,23H2,1-2H3,(H2,37,46,47)/b9-4-/t24-,26+,27+,28+,30-,31-,32+/m0/s1.

What are the key properties of [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

[3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 769.02 g/mol, XLogP of 4.03, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxopropyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 126705860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).