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

C28H22Cl2N2O7 — CID 163470305

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]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 163470305) has the molecular formula C28H22Cl2N2O7 and a molecular weight of 569.40 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.

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
• PubChem CID: 163470305
• Molecular Formula: C28H22Cl2N2O7
• Molecular Weight: 569.40 g/mol
• Exact Mass: 568.08
• IUPAC Name: (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-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]c3ccccc3c2O)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C28H22Cl2N2O7/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(38)39)32-27(37)25-26(36)17-6-1-2-7-20(17)31-25/h1-7,10-12,21,31,33,36H,8-9,13H2,(H,32,37)(H,38,39)/t21-/m0/s1
• InChIKey: DIUPNSXQKGMXND-NRFANRHFSA-N
• XLogP: 5.16
• TPSA: 156.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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?

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 (CID 163470305) is (2S)-4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic 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?

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 is O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)c(Cl)c1.

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?

The InChIKey is DIUPNSXQKGMXND-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22Cl2N2O7/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(38)39)32-27(37)25-26(36)17-6-1-2-7-20(17)31-25/h1-7,10-12,21,31,33,36H,8-9,13H2,(H,32,37)(H,38,39)/t21-/m0/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]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 569.40 g/mol, XLogP of 5.16, 10 rotatable bonds, 5 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 163470305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).