(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

IUPAC(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
SMILESCC(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
InChIInChI=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
InChIKeyMXLGQEPOFZDFMP-HGFSUCHUSA-N
MW1390.08 g/mol
LogP14.32
Rot. Bonds21

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 CID159699556
Molecular FormulaC69H72Cl6N6O12
Molecular Weight1390.08 g/mol
Exact Mass1386.33
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
SMILESCC(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
InChIInChI=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
InChIKeyMXLGQEPOFZDFMP-HGFSUCHUSA-N
XLogP14.32
TPSA274.68 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.08
LogP ≤ 514.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130407999
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-2-fluorophenyl]acetic acid
CID 155523199
4-[(1R)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]ethyl]benzoic acid
CID 155534368
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
CID 130417873
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
CID 130417897
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]acetic acid
CID 130417928
2-[4-[3-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]propanoic acid
CID 130418130
2-[4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorophenyl]acetic acid
CID 130421734
2-[4-[1-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]ethyl]-3-fluorophenyl]acetic acid
CID 137547371
4-[(1S)-1-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]-3-fluorobenzoic acid
CID 137547645
4,5-dichloro-N-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]-1-methylindole-2-carboxamide
CID 145367664
2-[4-[1-[(4,5-Dichloro-1-methylindole-2-carbonyl)amino]cyclohexyl]-3-fluorophenyl]acetic acid
CID 156369670

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).