5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

C₁₁₁H₁₃₈N₄O₂₆S₄ — CID 161217379

About 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 161217379) has the molecular formula C₁₁₁H₁₃₈N₄O₂₆S₄ and a molecular weight of 2072.59 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
• PubChem CID: 161217379
• Molecular Formula: C₁₁₁H₁₃₈N₄O₂₆S₄
• Molecular Weight: 2072.59 g/mol
• Exact Mass: 2070.85
• IUPAC Name: 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
• SMILES: CCCCCC(O)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1
• InChI: InChI=1S/2C32H39NO7S.C24H31NO6S.C23H29NO6S/c2*1-4-5-6-7-29(40-19-22-8-14-25(37-2)15-9-22)23-10-12-24(13-11-23)33-27(28(34)18-31(33)35)21-39-20-26-16-17-30(41-26)32(36)38-3;1-3-4-5-6-20(26)16-7-9-17(10-8-16)25-19(21(27)13-23(25)28)15-31-14-18-11-12-22(32-18)24(29)30-2;1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-18(20(26)12-22(24)27)14-30-13-17-10-11-21(31-17)23(28)29/h2*8-17,27-29,34H,4-7,18-21H2,1-3H3;7-12,19-21,26-27H,3-6,13-15H2,1-2H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29)/t27-,28+,29?;27-,28-,29?;19-,20?,21-;18-,19?,20-/m0000/s1
• InChIKey: UXAVFADSLSEZJK-WGPLABDBSA-N
• XLogP: 19.70
• TPSA: 392.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.59
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The IUPAC name of 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 161217379) is 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

What is the SMILES notation for 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The canonical SMILES for 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C[C@H](O)[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.

What is the InChIKey of 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

The InChIKey is UXAVFADSLSEZJK-WGPLABDBSA-N. The full InChI is InChI=1S/2C32H39NO7S.C24H31NO6S.C23H29NO6S/c2*1-4-5-6-7-29(40-19-22-8-14-25(37-2)15-9-22)23-10-12-24(13-11-23)33-27(28(34)18-31(33)35)21-39-20-26-16-17-30(41-26)32(36)38-3;1-3-4-5-6-20(26)16-7-9-17(10-8-16)25-19(21(27)13-23(25)28)15-31-14-18-11-12-22(32-18)24(29)30-2;1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-18(20(26)12-22(24)27)14-30-13-17-10-11-21(31-17)23(28)29/h2*8-17,27-29,34H,4-7,18-21H2,1-3H3;7-12,19-21,26-27H,3-6,13-15H2,1-2H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29)/t27-,28+,29?;27-,28-,29?;19-,20?,21-;18-,19?,20-/m0000/s1.

What are the key properties of 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?

5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 2072.59 g/mol, XLogP of 19.70, 52 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3S)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 161217379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161217379 — identifiers, structure, computed properties (public domain)

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