(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

C128H131N11O28S4 — CID 158203594

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 158203594) has the molecular formula C128H131N11O28S4 and a molecular weight of 2399.77 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
• PubChem CID: 158203594
• Molecular Formula: C128H131N11O28S4
• Molecular Weight: 2399.77 g/mol
• Exact Mass: 2397.80
• IUPAC Name: (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
• SMILES: CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(OC)c1.CCOC(=O)C(c1ccc2c(c1)OCO2)c1cn(CC)c2cc(C(=O)O)ccc12.COc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)c1OCCc1ccccc1.COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCO.O=C(O)c1sc2cc(Cn3ccnc3)ccc2c1Sc1ccccc1O
• InChI: InChI=1S/C32H31NO5.C30H42N2O8S.C25H23N5O6S.C22H21NO6.C19H14N2O3S2/c1-37-28-19-11-18-26(30(28)38-21-20-23-12-5-2-6-13-23)22-27(32(35)36)33-31(34)29(24-14-7-3-8-15-24)25-16-9-4-10-17-25;1-5-7-8-16-41(35,36)32(13-6-2)15-14-31-19-23(21-9-12-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-10-11-24(37-3)26(18-22)38-4;1-34-19-10-5-6-11-20(19)36-21-22(30-37(32,33)17-12-18-8-3-2-4-9-18)28-24(23-26-13-7-14-27-23)29-25(21)35-16-15-31;1-3-23-11-16(15-7-5-14(21(24)25)9-17(15)23)20(22(26)27-4-2)13-6-8-18-19(10-13)29-12-28-18;22-14-3-1-2-4-15(14)25-17-13-6-5-12(10-21-8-7-20-11-21)9-16(13)26-18(17)19(23)24/h2-19,27,29H,20-22H2,1H3,(H,33,34)(H,35,36);9-12,17-18,23,28-29H,5-8,13-16,19-20H2,1-4H3,(H,33,34);2-14,17,31H,15-16H2,1H3,(H,28,29,30);5-11,20H,3-4,12H2,1-2H3,(H,24,25);1-9,11,22H,10H2,(H,23,24)/b;;17-12+;;/t;23-,28-,29+;;;/m.1.../s1
• InChIKey: GBFOYEOQPHZQDQ-VTUUZYIQSA-N
• XLogP: 21.77
• TPSA: 507.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 49
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2399.77
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?

The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (CID 158203594) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(OC)c1.CCOC(=O)C(c1ccc2c(c1)OCO2)c1cn(CC)c2cc(C(=O)O)ccc12.COc1cccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)C(=O)O)c1OCCc1ccccc1.COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OCCO.O=C(O)c1sc2cc(Cn3ccnc3)ccc2c1Sc1ccccc1O.

What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?

The InChIKey is GBFOYEOQPHZQDQ-VTUUZYIQSA-N. The full InChI is InChI=1S/C32H31NO5.C30H42N2O8S.C25H23N5O6S.C22H21NO6.C19H14N2O3S2/c1-37-28-19-11-18-26(30(28)38-21-20-23-12-5-2-6-13-23)22-27(32(35)36)33-31(34)29(24-14-7-3-8-15-24)25-16-9-4-10-17-25;1-5-7-8-16-41(35,36)32(13-6-2)15-14-31-19-23(21-9-12-25-27(17-21)40-20-39-25)28(30(33)34)29(31)22-10-11-24(37-3)26(18-22)38-4;1-34-19-10-5-6-11-20(19)36-21-22(30-37(32,33)17-12-18-8-3-2-4-9-18)28-24(23-26-13-7-14-27-23)29-25(21)35-16-15-31;1-3-23-11-16(15-7-5-14(21(24)25)9-17(15)23)20(22(26)27-4-2)13-6-8-18-19(10-13)29-12-28-18;22-14-3-1-2-4-15(14)25-17-13-6-5-12(10-21-8-7-20-11-21)9-16(13)26-18(17)19(23)24/h2-19,27,29H,20-22H2,1H3,(H,33,34)(H,35,36);9-12,17-18,23,28-29H,5-8,13-16,19-20H2,1-4H3,(H,33,34);2-14,17,31H,15-16H2,1H3,(H,28,29,30);5-11,20H,3-4,12H2,1-2H3,(H,24,25);1-9,11,22H,10H2,(H,23,24)/b;;17-12+;;/t;23-,28-,29+;;;/m.1.../s1.

What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 2399.77 g/mol, XLogP of 21.77, 49 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid;3-[1-(1,3-benzodioxol-5-yl)-2-ethoxy-2-oxoethyl]-1-ethylindole-6-carboxylic acid;2-[(2,2-diphenylacetyl)amino]-3-[3-methoxy-2-(2-phenylethoxy)phenyl]propanoic acid;(E)-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide;3-(2-hydroxyphenyl)sulfanyl-6-(imidazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 158203594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).