(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid

C54H58N4O5 — CID 69332847

IUPAC(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid
SMILESCC(C)c1cccc(-c2ccccc2C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1.CC(C)c1cccc(-c2ccccc2C(=O)O)c1.N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H28N2O2.C16H16O2.C11H14N2O/c1-18(2)19-8-7-9-20(14-19)23-10-3-4-12-25(23)27(31)29-22(17-30)15-21-16-28-26-13-6-5-11-24(21)26;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15(14)16(17)18;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h3-14,16,18,22,28,30H,15,17H2,1-2H3,(H,29,31);3-11H,1-2H3,(H,17,18);1-4,6,9,13-14H,5,7,12H2/t22-;;9-/m1.1/s1
InChIKeyXAKLZYPOXRSCRM-LXHSRMHWSA-N
MW843.08 g/mol
LogP10.50
Rot. Bonds13

About (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid

(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid (PubChem CID 69332847) has the molecular formula C54H58N4O5 and a molecular weight of 843.08 g/mol. Its IUPAC name is (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid
PubChem CID69332847
Molecular FormulaC54H58N4O5
Molecular Weight843.08 g/mol
Exact Mass842.44
IUPAC Name(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid
SMILESCC(C)c1cccc(-c2ccccc2C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1.CC(C)c1cccc(-c2ccccc2C(=O)O)c1.N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H28N2O2.C16H16O2.C11H14N2O/c1-18(2)19-8-7-9-20(14-19)23-10-3-4-12-25(23)27(31)29-22(17-30)15-21-16-28-26-13-6-5-11-24(21)26;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15(14)16(17)18;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h3-14,16,18,22,28,30H,15,17H2,1-2H3,(H,29,31);3-11H,1-2H3,(H,17,18);1-4,6,9,13-14H,5,7,12H2/t22-;;9-/m1.1/s1
InChIKeyXAKLZYPOXRSCRM-LXHSRMHWSA-N
XLogP10.50
TPSA164.46 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.08
LogP ≤ 510.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid with MolForge

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Related Compounds

Irl-2500
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[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
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[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
CID 46703200
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 70684472
3-(1H-indol-3-yl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
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CID 9850843
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[2-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]benzoyl]amino]propanoate
CID 11158003
(S)-4'-((5-((1-(3-isopropylphenyl)-2-phenylethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid
CID 53481933
(S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
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5-[[(2S)-2-[[16-[2-(1H-indol-3-yl)ethylcarbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid
CID 10747623
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-2-{2-[(2S)-2-{[4-(hydroxymethyl)phenyl]formamido}-3-phenylpropanamido]acetamido}-4-methylpentanamide
CID 16736191

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid?
The IUPAC name of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid (CID 69332847) is (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid.
What is the SMILES notation for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid?
The canonical SMILES for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid is CC(C)c1cccc(-c2ccccc2C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1.CC(C)c1cccc(-c2ccccc2C(=O)O)c1.N[C@@H](CO)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid?
The InChIKey is XAKLZYPOXRSCRM-LXHSRMHWSA-N. The full InChI is InChI=1S/C27H28N2O2.C16H16O2.C11H14N2O/c1-18(2)19-8-7-9-20(14-19)23-10-3-4-12-25(23)27(31)29-22(17-30)15-21-16-28-26-13-6-5-11-24(21)26;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15(14)16(17)18;12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h3-14,16,18,22,28,30H,15,17H2,1-2H3,(H,29,31);3-11H,1-2H3,(H,17,18);1-4,6,9,13-14H,5,7,12H2/t22-;;9-/m1.1/s1.
What are the key properties of (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid?
(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid has a molecular weight of 843.08 g/mol, XLogP of 10.50, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol;N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3-propan-2-ylphenyl)benzamide;2-(3-propan-2-ylphenyl)benzoic acid is sourced from PubChem (CID 69332847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).