5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate

C151H181N5O32S5 — CID 159730145

About 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate

5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 159730145) has the molecular formula C151H181N5O32S5 and a molecular weight of 2738.45 g/mol. Its IUPAC name is 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate
• PubChem CID: 159730145
• Molecular Formula: C151H181N5O32S5
• Molecular Weight: 2738.45 g/mol
• Exact Mass: 2736.13
• IUPAC Name: 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-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(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C=C[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)CC[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@H]3O[C@H]3[C@@H]2COCc2ccc(C(=O)OC)s2)cc1
• InChI: InChI=1S/C32H37NO7S.C32H39NO7S.C32H39NO6S.C32H37NO6S.C23H29NO6S/c1-4-5-6-7-27(39-18-21-8-14-24(36-2)15-9-21)22-10-12-23(13-11-22)33-26(29-30(40-29)31(33)34)20-38-19-25-16-17-28(41-25)32(35)37-3;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;2*1-4-5-6-7-29(39-20-23-8-15-27(36-2)16-9-23)24-10-12-25(13-11-24)33-26(14-19-31(33)34)21-38-22-28-17-18-30(40-28)32(35)37-3;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/h8-17,26-27,29-30H,4-7,18-20H2,1-3H3;8-17,27-29,34H,4-7,18-21H2,1-3H3;8-13,15-18,26,29H,4-7,14,19-22H2,1-3H3;8-19,26,29H,4-7,20-22H2,1-3H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29)/t26-,27?,29-,30-;27-,28+,29?;2*26-,29?;18-,19?,20+/m00110/s1
• InChIKey: NBDGFDCJUFKCDR-RLVRSARDSA-N
• XLogP: 29.85
• TPSA: 437.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 71
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.45
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate?

The IUPAC name of 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 159730145) is 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate.

What is the SMILES notation for 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate?

The canonical SMILES for 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-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(OCc1ccc(OC)cc1)c1ccc(N2C(=O)C=C[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.CCCCCC(OCc1ccc(OC)cc1)c1ccc(N2C(=O)CC[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@H]3O[C@H]3[C@@H]2COCc2ccc(C(=O)OC)s2)cc1.

What is the InChIKey of 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate?

The InChIKey is NBDGFDCJUFKCDR-RLVRSARDSA-N. The full InChI is InChI=1S/C32H37NO7S.C32H39NO7S.C32H39NO6S.C32H37NO6S.C23H29NO6S/c1-4-5-6-7-27(39-18-21-8-14-24(36-2)15-9-21)22-10-12-23(13-11-22)33-26(29-30(40-29)31(33)34)20-38-19-25-16-17-28(41-25)32(35)37-3;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;2*1-4-5-6-7-29(39-20-23-8-15-27(36-2)16-9-23)24-10-12-25(13-11-24)33-26(14-19-31(33)34)21-38-22-28-17-18-30(40-28)32(35)37-3;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/h8-17,26-27,29-30H,4-7,18-20H2,1-3H3;8-17,27-29,34H,4-7,18-21H2,1-3H3;8-13,15-18,26,29H,4-7,14,19-22H2,1-3H3;8-19,26,29H,4-7,20-22H2,1-3H3;6-11,18-20,25-26H,2-5,12-14H2,1H3,(H,28,29)/t26-,27?,29-,30-;27-,28+,29?;2*26-,29?;18-,19?,20+/m00110/s1.

What are the key properties of 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate?

5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 2738.45 g/mol, XLogP of 29.85, 71 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3R)-3-hydroxy-1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid;methyl 5-[[(2S,3R)-3-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(1S,2S,5S)-3-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate;methyl 5-[[(2R)-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-5-oxo-2H-pyrrol-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 159730145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).