(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid

C84H64Cl6N6O22S — CID 163828569

IUPAC(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid
SMILESO=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)C2Nc3ccccc3C2=O)C(=O)O)c(Cl)c1.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1=S(=O)=O
InChIInChI=1S/C28H20Cl2N2O8S.2C28H22Cl2N2O7/c29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;2*29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(38)39)32-27(37)25-26(36)17-6-1-2-7-20(17)31-25/h1-7,10-12,21,33H,8-9,13H2,(H,32,36)(H,37,38);1-7,10-12,21,31,33,36H,8-9,13H2,(H,32,37)(H,38,39);1-7,10-12,21,25,31,33H,8-9,13H2,(H,32,37)(H,38,39)/t2*21-;21-,25?/m000/s1
InChIKeyOBRWEVVLMPQCGO-POZDNRQFSA-N
MW1754.24 g/mol
LogP13.33
Rot. Bonds30

About (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid

(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid (PubChem CID 163828569) has the molecular formula C84H64Cl6N6O22S and a molecular weight of 1754.24 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid
PubChem CID163828569
Molecular FormulaC84H64Cl6N6O22S
Molecular Weight1754.24 g/mol
Exact Mass1750.19
IUPAC Name(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid
SMILESO=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)C2Nc3ccccc3C2=O)C(=O)O)c(Cl)c1.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1=S(=O)=O
InChIInChI=1S/C28H20Cl2N2O8S.2C28H22Cl2N2O7/c29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;2*29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(38)39)32-27(37)25-26(36)17-6-1-2-7-20(17)31-25/h1-7,10-12,21,33H,8-9,13H2,(H,32,36)(H,37,38);1-7,10-12,21,31,33,36H,8-9,13H2,(H,32,37)(H,38,39);1-7,10-12,21,25,31,33H,8-9,13H2,(H,32,37)(H,38,39)/t2*21-;21-,25?/m000/s1
InChIKeyOBRWEVVLMPQCGO-POZDNRQFSA-N
XLogP13.33
TPSA473.93 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.24
LogP ≤ 513.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 146365751
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 146366081
(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 163485670
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 146365750
2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
CID 146365755
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
CID 146365756
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 146365758
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-oxobutanoic acid
CID 146366079
(2S)-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
CID 146366085
4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid;3-hydroxy-1H-indole-2-carboxamide
CID 153402520
(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
(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(1-formylindole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[[1-(thiophene-2-carbonyl)indole-2-carbonyl]amino]butanoic acid
CID 163470304

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid (CID 163828569) is (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid is O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)C2Nc3ccccc3C2=O)C(=O)O)c(Cl)c1.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1=S(=O)=O.
What is the InChIKey of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid?
The InChIKey is OBRWEVVLMPQCGO-POZDNRQFSA-N. The full InChI is InChI=1S/C28H20Cl2N2O8S.2C28H22Cl2N2O7/c29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;2*29-18-11-15(22(34)9-8-14-4-3-5-16(33)10-14)12-19(30)24(18)23(35)13-21(28(38)39)32-27(37)25-26(36)17-6-1-2-7-20(17)31-25/h1-7,10-12,21,33H,8-9,13H2,(H,32,36)(H,37,38);1-7,10-12,21,31,33,36H,8-9,13H2,(H,32,37)(H,38,39);1-7,10-12,21,25,31,33H,8-9,13H2,(H,32,37)(H,38,39)/t2*21-;21-,25?/m000/s1.
What are the key properties of (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid?
(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid has a molecular weight of 1754.24 g/mol, XLogP of 13.33, 30 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]butanoic acid;(2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-4-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 163828569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).