(2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid

C₆₉H₇₂Cl₆N₆O₁₂ — CID 159699556

About (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid

(2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid (PubChem CID 159699556) has the molecular formula C₆₉H₇₂Cl₆N₆O₁₂ and a molecular weight of 1390.08 g/mol. Its IUPAC name is (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
• PubChem CID: 159699556
• Molecular Formula: C₆₉H₇₂Cl₆N₆O₁₂
• Molecular Weight: 1390.08 g/mol
• Exact Mass: 1386.33
• IUPAC Name: (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)[C@@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)[C@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1
• InChI: InChI=1S/3C23H24Cl2N2O4/c3*1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25/h3*4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31)/t17-,20?;17-,20+;17-,20-/m111/s1
• InChIKey: MXLGQEPOFZDFMP-HGFSUCHUSA-N
• XLogP: 14.32
• TPSA: 274.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1390.08
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid (CID 159699556) is (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)[C@@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.CC(C)[C@H](C(=O)O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)cc1.

What is the InChIKey of (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?

The InChIKey is MXLGQEPOFZDFMP-HGFSUCHUSA-N. The full InChI is InChI=1S/3C23H24Cl2N2O4/c3*1-12(2)20(23(30)31)14-6-4-13(5-7-14)17(11-28)26-22(29)19-10-15-18(27(19)3)9-8-16(24)21(15)25/h3*4-10,12,17,20,28H,11H2,1-3H3,(H,26,29)(H,30,31)/t17-,20?;17-,20+;17-,20-/m111/s1.

What are the key properties of (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid?

(2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid has a molecular weight of 1390.08 g/mol, XLogP of 14.32, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;(2S)-2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid;2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 159699556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159699556 — identifiers, structure, computed properties (public domain)

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