(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate

C112H111Cl2N7O28S2 — CID 158947838

About (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate

(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 158947838) has the molecular formula C112H111Cl2N7O28S2 and a molecular weight of 2138.18 g/mol. Its IUPAC name is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
• PubChem CID: 158947838
• Molecular Formula: C112H111Cl2N7O28S2
• Molecular Weight: 2138.18 g/mol
• Exact Mass: 2135.63
• IUPAC Name: (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate
• SMILES: CC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.COC(=O)C1=C(C)CC(C)=C(C(=O)OC(=O)C2=C(C)CC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1.O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1
• InChI: InChI=1S/C34H32N2O11.C31H33NO7.C24H23ClN2O6S.C23H23ClN2O4S/c1-17-13-19(3)27(29(25(17)31(37)45-5)21-9-7-11-23(15-21)35(41)42)33(39)47-34(40)28-20(4)14-18(2)26(32(38)46-6)30(28)22-10-8-12-24(16-22)36(43)44;1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34;1-13(2)22-26-23(34-16-6-3-14(4-7-16)5-8-20(28)29)21(24(30)31)27(22)11-15-9-18-19(10-17(15)25)33-12-32-18;24-17-11-19-18(29-13-30-19)10-15(17)9-16-21(20-7-4-8-31-20)25-26(22(16)23(27)28)12-14-5-2-1-3-6-14/h7-12,15-16,29-30H,13-14H2,1-6H3;7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36);3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,28,29)(H,30,31);4,7-8,10-11,14H,1-3,5-6,9,12-13H2,(H,27,28)/t;17?,26-,27-,28+;;/m.0../s1
• InChIKey: JLAUWRGPOZNSEF-ZYWUHJCFSA-N
• XLogP: 22.43
• TPSA: 481.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.18
LogP ≤ 5	22.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?

The IUPAC name of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate (CID 158947838) is (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate.

What is the SMILES notation for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?

The canonical SMILES for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate is CC(C)c1nc(Sc2ccc(CCC(=O)O)cc2)c(C(=O)O)n1Cc1cc2c(cc1Cl)OCO2.CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1CC(C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2.COC(=O)C1=C(C)CC(C)=C(C(=O)OC(=O)C2=C(C)CC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)C1c1cccc([N+](=O)[O-])c1.O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1.

What is the InChIKey of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?

The InChIKey is JLAUWRGPOZNSEF-ZYWUHJCFSA-N. The full InChI is InChI=1S/C34H32N2O11.C31H33NO7.C24H23ClN2O6S.C23H23ClN2O4S/c1-17-13-19(3)27(29(25(17)31(37)45-5)21-9-7-11-23(15-21)35(41)42)33(39)47-34(40)28-20(4)14-18(2)26(32(38)46-6)30(28)22-10-8-12-24(16-22)36(43)44;1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34;1-13(2)22-26-23(34-16-6-3-14(4-7-16)5-8-20(28)29)21(24(30)31)27(22)11-15-9-18-19(10-17(15)25)33-12-32-18;24-17-11-19-18(29-13-30-19)10-15(17)9-16-21(20-7-4-8-31-20)25-26(22(16)23(27)28)12-14-5-2-1-3-6-14/h7-12,15-16,29-30H,13-14H2,1-6H3;7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36);3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3,(H,28,29)(H,30,31);4,7-8,10-11,14H,1-3,5-6,9,12-13H2,(H,27,28)/t;17?,26-,27-,28+;;/m.0../s1.

What are the key properties of (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate?

(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 2138.18 g/mol, XLogP of 22.43, 33 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-(2-carboxypropyl)-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid;5-[4-(2-carboxyethyl)phenyl]sulfanyl-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-propan-2-ylimidazole-4-carboxylic acid;4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(cyclohexylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid;1-O-[5-methoxycarbonyl-2,4-dimethyl-6-(3-nitrophenyl)cyclohexa-1,4-diene-1-carbonyl] 3-O-methyl 4,6-dimethyl-2-(3-nitrophenyl)cyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 158947838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).