(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

C174H132Cl12N12O43S2 — CID 163470304

IUPAC(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
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(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2cc3ccccc3n2C(=O)c2cccs2)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.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1O.O=Cn1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)cc2ccccc21
InChIInChI=1S/C33H24Cl2N2O7S.C29H22Cl2N2O7.C28H20Cl2N2O8S.3C28H22Cl2N2O7/c34-22-14-20(27(39)11-10-18-5-3-7-21(38)13-18)15-23(35)30(22)28(40)17-24(33(43)44)36-31(41)26-16-19-6-1-2-8-25(19)37(26)32(42)29-9-4-12-45-29;30-20-11-18(25(36)9-8-16-4-3-6-19(35)10-16)12-21(31)27(20)26(37)14-22(29(39)40)32-28(38)24-13-17-5-1-2-7-23(17)33(24)15-34;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(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;3*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/h1-9,12-16,24,38H,10-11,17H2,(H,36,41)(H,43,44);1-7,10-13,15,22,35H,8-9,14H2,(H,32,38)(H,39,40);1-7,10-12,21,33H,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);1-7,10-12,21,26,33,36H,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)/t24-;22-;2*21-;21-,26?;21-,25?/m000000/s1
InChIKeyBVZZYOISQODLGK-RGADJLMNSA-N
MW3568.58 g/mol
LogP29.45
Rot. Bonds62

About (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

(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 (PubChem CID 163470304) has the molecular formula C174H132Cl12N12O43S2 and a molecular weight of 3568.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163470304
Molecular FormulaC174H132Cl12N12O43S2
Molecular Weight3568.58 g/mol
Exact Mass3560.42
IUPAC Name(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
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(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2cc3ccccc3n2C(=O)c2cccs2)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.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1O.O=Cn1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)cc2ccccc21
InChIInChI=1S/C33H24Cl2N2O7S.C29H22Cl2N2O7.C28H20Cl2N2O8S.3C28H22Cl2N2O7/c34-22-14-20(27(39)11-10-18-5-3-7-21(38)13-18)15-23(35)30(22)28(40)17-24(33(43)44)36-31(41)26-16-19-6-1-2-8-25(19)37(26)32(42)29-9-4-12-45-29;30-20-11-18(25(36)9-8-16-4-3-6-19(35)10-16)12-21(31)27(20)26(37)14-22(29(39)40)32-28(38)24-13-17-5-1-2-7-23(17)33(24)15-34;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(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;3*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/h1-9,12-16,24,38H,10-11,17H2,(H,36,41)(H,43,44);1-7,10-13,15,22,35H,8-9,14H2,(H,32,38)(H,39,40);1-7,10-12,21,33H,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);1-7,10-12,21,26,33,36H,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)/t24-;22-;2*21-;21-,26?;21-,25?/m000000/s1
InChIKeyBVZZYOISQODLGK-RGADJLMNSA-N
XLogP29.45
TPSA912.83 Ų
H-Bond Donors22
H-Bond Acceptors43
Rotatable Bonds62
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003568.58
LogP ≤ 529.45
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2cc3ccccc3n2C(=O)c2cccs2)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.O=C(N[C@@H](CC(=O)c1c(Cl)cc(C(=O)CCc2cccc(O)c2)cc1Cl)C(=O)O)C1=Nc2ccccc2C1O.O=Cn1c(C(=O)N[C@@H](CC(=O)c2c(Cl)cc(C(=O)CCc3cccc(O)c3)cc2Cl)C(=O)O)cc2ccccc21.
What is the InChIKey of (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?
The InChIKey is BVZZYOISQODLGK-RGADJLMNSA-N. The full InChI is InChI=1S/C33H24Cl2N2O7S.C29H22Cl2N2O7.C28H20Cl2N2O8S.3C28H22Cl2N2O7/c34-22-14-20(27(39)11-10-18-5-3-7-21(38)13-18)15-23(35)30(22)28(40)17-24(33(43)44)36-31(41)26-16-19-6-1-2-8-25(19)37(26)32(42)29-9-4-12-45-29;30-20-11-18(25(36)9-8-16-4-3-6-19(35)10-16)12-21(31)27(20)26(37)14-22(29(39)40)32-28(38)24-13-17-5-1-2-7-23(17)33(24)15-34;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(37)38)32-27(36)25-26(41(39)40)17-6-1-2-7-20(17)31-25;3*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/h1-9,12-16,24,38H,10-11,17H2,(H,36,41)(H,43,44);1-7,10-13,15,22,35H,8-9,14H2,(H,32,38)(H,39,40);1-7,10-12,21,33H,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);1-7,10-12,21,26,33,36H,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)/t24-;22-;2*21-;21-,26?;21-,25?/m000000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3568.58 g/mol, XLogP of 29.45, 62 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163470304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).