(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid

C86H67BrCl6N6O20 — CID 163452182

About (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 163452182) has the molecular formula C86H67BrCl6N6O20 and a molecular weight of 1797.13 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 163452182
• Molecular Formula: C86H67BrCl6N6O20
• Molecular Weight: 1797.13 g/mol
• Exact Mass: 1792.17
• IUPAC Name: (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2Br)C(=O)O)c(Cl)c1.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2CO)C(=O)O)c(Cl)c1.O=Cc1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C29H24Cl2N2O7.C29H22Cl2N2O7.C28H21BrCl2N2O6/c2*30-20-11-16(24(36)9-8-15-4-3-5-17(35)10-15)12-21(31)26(20)25(37)13-23(29(39)40)33-28(38)27-19(14-34)18-6-1-2-7-22(18)32-27;29-25-17-6-1-2-7-20(17)32-26(25)27(37)33-21(28(38)39)13-23(36)24-18(30)11-15(12-19(24)31)22(35)9-8-14-4-3-5-16(34)10-14/h1-7,10-12,23,32,34-35H,8-9,13-14H2,(H,33,38)(H,39,40);1-7,10-12,14,23,32,35H,8-9,13H2,(H,33,38)(H,39,40);1-7,10-12,21,32,34H,8-9,13H2,(H,33,37)(H,38,39)/t2*23-;21-/m000/s1
• InChIKey: BHMVEHAWBALGPP-USEGQDHUSA-N
• XLogP: 16.42
• TPSA: 446.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1797.13
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid (CID 163452182) is (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid is O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2Br)C(=O)O)c(Cl)c1.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2CO)C(=O)O)c(Cl)c1.O=Cc1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is BHMVEHAWBALGPP-USEGQDHUSA-N. The full InChI is InChI=1S/C29H24Cl2N2O7.C29H22Cl2N2O7.C28H21BrCl2N2O6/c2*30-20-11-16(24(36)9-8-15-4-3-5-17(35)10-15)12-21(31)26(20)25(37)13-23(29(39)40)33-28(38)27-19(14-34)18-6-1-2-7-22(18)32-27;29-25-17-6-1-2-7-20(17)32-26(25)27(37)33-21(28(38)39)13-23(36)24-18(30)11-15(12-19(24)31)22(35)9-8-14-4-3-5-16(34)10-14/h1-7,10-12,23,32,34-35H,8-9,13-14H2,(H,33,38)(H,39,40);1-7,10-12,14,23,32,35H,8-9,13H2,(H,33,38)(H,39,40);1-7,10-12,21,32,34H,8-9,13H2,(H,33,37)(H,38,39)/t2*23-;21-/m000/s1.

What are the key properties of (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid?

(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1797.13 g/mol, XLogP of 16.42, 32 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163452182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).