2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid

C23H32N2O5 — CID 137427749

IUPAC2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)CCCC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C23H32N2O5/c1-22(2,3)30-19(26)12-8-9-15(20(27)25-23(4,5)21(28)29)13-16-14-24-18-11-7-6-10-17(16)18/h6-7,10-11,14-15,24H,8-9,12-13H2,1-5H3,(H,25,27)(H,28,29)
InChIKeyCPOYTHFZVWBSJD-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.82
Rot. Bonds9

About 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid

2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid (PubChem CID 137427749) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
PubChem CID137427749
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)OC(=O)CCCC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C23H32N2O5/c1-22(2,3)30-19(26)12-8-9-15(20(27)25-23(4,5)21(28)29)13-16-14-24-18-11-7-6-10-17(16)18/h6-7,10-11,14-15,24H,8-9,12-13H2,1-5H3,(H,25,27)(H,28,29)
InChIKeyCPOYTHFZVWBSJD-UHFFFAOYSA-N
XLogP3.82
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 159311517
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
CID 160543716
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
2-(1H-indol-3-yl)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 152857532
[(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate
CID 175546785
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid (CID 137427749) is 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid is CC(C)(C)OC(=O)CCCC(Cc1c[nH]c2ccccc12)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid?
The InChIKey is CPOYTHFZVWBSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-22(2,3)30-19(26)12-8-9-15(20(27)25-23(4,5)21(28)29)13-16-14-24-18-11-7-6-10-17(16)18/h6-7,10-11,14-15,24H,8-9,12-13H2,1-5H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid?
2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid has a molecular weight of 416.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-ylmethyl)-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 137427749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).