3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid

C27H32N2O5 — CID 57188641

IUPAC3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)[C@H](c1ccccc1O)[C@H](O)C1CCCCC1
InChIInChI=1S/C27H32N2O5/c1-17(15-19-16-29(27(33)34)22-13-7-5-11-20(19)22)28-26(32)24(21-12-6-8-14-23(21)30)25(31)18-9-3-2-4-10-18/h5-8,11-14,16-18,24-25,30-31H,2-4,9-10,15H2,1H3,(H,28,32)(H,33,34)/t17-,24-,25-/m1/s1
InChIKeyZSAGZPWBYHEVEO-LJXNEXSDSA-N
MW464.56 g/mol
LogP4.65
Rot. Bonds7

About 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid (PubChem CID 57188641) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid
PubChem CID57188641
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid
SMILESC[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)[C@H](c1ccccc1O)[C@H](O)C1CCCCC1
InChIInChI=1S/C27H32N2O5/c1-17(15-19-16-29(27(33)34)22-13-7-5-11-20(19)22)28-26(32)24(21-12-6-8-14-23(21)30)25(31)18-9-3-2-4-10-18/h5-8,11-14,16-18,24-25,30-31H,2-4,9-10,15H2,1H3,(H,28,32)(H,33,34)/t17-,24-,25-/m1/s1
InChIKeyZSAGZPWBYHEVEO-LJXNEXSDSA-N
XLogP4.65
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
CID 57087595
3-[(2R)-2-[3-(2,6-difluorophenyl)prop-2-enoylamino]propyl]indole-1-carboxylic acid
CID 123476384
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
CID 90205467
3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
CID 57102724
3-[(2R)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]propyl]indole-1-carboxamide
CID 123601463
N-(1-cyclohexylethyl)-2-(2-hydroxyphenyl)acetamide
CID 79039260
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57265254
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
2-(1-ethylindol-3-yl)-1-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 97060187
3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
CID 56619053

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid (CID 57188641) is 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid is C[C@H](Cc1cn(C(=O)O)c2ccccc12)NC(=O)[C@H](c1ccccc1O)[C@H](O)C1CCCCC1.
What is the InChIKey of 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
The InChIKey is ZSAGZPWBYHEVEO-LJXNEXSDSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(15-19-16-29(27(33)34)22-13-7-5-11-20(19)22)28-26(32)24(21-12-6-8-14-23(21)30)25(31)18-9-3-2-4-10-18/h5-8,11-14,16-18,24-25,30-31H,2-4,9-10,15H2,1H3,(H,28,32)(H,33,34)/t17-,24-,25-/m1/s1.
What are the key properties of 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid?
3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[(2R,3R)-3-cyclohexyl-3-hydroxy-2-(2-hydroxyphenyl)propanoyl]amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 57188641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).