bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid

C129H127Cl4N16O26S2+ — CID 163999987

About bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid

bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid (PubChem CID 163999987) has the molecular formula C129H127Cl4N16O26S2+ and a molecular weight of 2523.47 g/mol. Its IUPAC name is bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid
• PubChem CID: 163999987
• Molecular Formula: C129H127Cl4N16O26S2+
• Molecular Weight: 2523.47 g/mol
• Exact Mass: 2519.73
• IUPAC Name: bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid
• SMILES: CC1/C(=N/C(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)Nc2ccccc21.Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.Cc1cc(C)c(S(=O)(=O)[n+]2c(NC(CNC(=O)COC3CC(CNc4ccccn4)N(C(=O)OCc4ccccc4)C3)C(=O)O)sc3ccccc32)c(C)c1
• InChI: InChI=1S/C39H42N6O8S2.C32H36N6O6.2C29H24Cl2N2O6/c1-25-17-26(2)36(27(3)18-25)55(50,51)45-32-13-7-8-14-33(32)54-38(45)43-31(37(47)48)21-42-35(46)24-52-30-19-29(20-41-34-15-9-10-16-40-34)44(22-30)39(49)53-23-28-11-5-4-6-12-28;1-21-25-11-5-6-12-26(25)36-30(21)37-27(31(40)41)17-35-29(39)20-43-24-15-23(16-34-28-13-7-8-14-33-28)38(18-24)32(42)44-19-22-9-3-2-4-10-22;2*1-15-19-7-2-3-8-22(19)32-27(15)28(37)33-23(29(38)39)14-25(36)26-20(30)12-17(13-21(26)31)24(35)10-9-16-5-4-6-18(34)11-16/h4-18,29-31H,19-24H2,1-3H3,(H3,40,41,42,46,47,48);2-14,21,23-24,27H,15-20H2,1H3,(H,33,34)(H,35,39)(H,36,37)(H,40,41);2*2-8,11-13,23,32,34H,9-10,14H2,1H3,(H,33,37)(H,38,39)/p+1
• InChIKey: OEWWYCLWOLNNBL-UHFFFAOYSA-O
• XLogP: 19.64
• TPSA: 607.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2523.47
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid?

The IUPAC name of bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid (CID 163999987) is bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid.

What is the SMILES notation for bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid?

The canonical SMILES for bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid is CC1/C(=N/C(CNC(=O)COC2CC(CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)Nc2ccccc21.Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.Cc1cc(C)c(S(=O)(=O)[n+]2c(NC(CNC(=O)COC3CC(CNc4ccccn4)N(C(=O)OCc4ccccc4)C3)C(=O)O)sc3ccccc32)c(C)c1.

What is the InChIKey of bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid?

The InChIKey is OEWWYCLWOLNNBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H42N6O8S2.C32H36N6O6.2C29H24Cl2N2O6/c1-25-17-26(2)36(27(3)18-25)55(50,51)45-32-13-7-8-14-33(32)54-38(45)43-31(37(47)48)21-42-35(46)24-52-30-19-29(20-41-34-15-9-10-16-40-34)44(22-30)39(49)53-23-28-11-5-4-6-12-28;1-21-25-11-5-6-12-26(25)36-30(21)37-27(31(40)41)17-35-29(39)20-43-24-15-23(16-34-28-13-7-8-14-33-28)38(18-24)32(42)44-19-22-9-3-2-4-10-22;2*1-15-19-7-2-3-8-22(19)32-27(15)28(37)33-23(29(38)39)14-25(36)26-20(30)12-17(13-21(26)31)24(35)10-9-16-5-4-6-18(34)11-16/h4-18,29-31H,19-24H2,1-3H3,(H3,40,41,42,46,47,48);2-14,21,23-24,27H,15-20H2,1H3,(H,33,34)(H,35,39)(H,36,37)(H,40,41);2*2-8,11-13,23,32,34H,9-10,14H2,1H3,(H,33,37)(H,38,39)/p+1.

What are the key properties of bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid?

bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid has a molecular weight of 2523.47 g/mol, XLogP of 19.64, 47 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid);2-[(3-methyl-1,3-dihydroindol-2-ylidene)amino]-3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]propanoic acid;3-[[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[[3-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzothiazol-3-ium-2-yl]amino]propanoic acid is sourced from PubChem (CID 163999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).