4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid

C27H30N2O6 — CID 69240346

IUPAC4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H30N2O6/c1-3-15(4-2)23-24(30)28-22(20-11-16-7-5-6-8-17(16)12-20)25(31)29(23)14-19-10-9-18(26(32)33)13-21(19)27(34)35/h5-10,13,15,20,22-23H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t22-,23-/m1/s1
InChIKeyOJLCNIATSCDLGG-DHIUTWEWSA-N
MW478.55 g/mol
LogP3.13
Rot. Bonds8

About 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid

4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 69240346) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID69240346
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C27H30N2O6/c1-3-15(4-2)23-24(30)28-22(20-11-16-7-5-6-8-17(16)12-20)25(31)29(23)14-19-10-9-18(26(32)33)13-21(19)27(34)35/h5-10,13,15,20,22-23H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t22-,23-/m1/s1
InChIKeyOJLCNIATSCDLGG-DHIUTWEWSA-N
XLogP3.13
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

RU85053
CID 447524
2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
2-{4-[2-Acetylamino-2-(1-biphenyl-4-ylmethyl-2-oxo-azepan-3-ylcarbamoyl)-ethyl]-2-carboxy-phenyl}-malonic acid
CID 447520
4-({(S)-2-[(R)-1-Carboxy-3-(1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-propylamino]-4-methyl-pentanoylamino}-methyl)-benzoic acid
CID 10370197
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
CID 56666272
5-{(S)-2-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-2-[(S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-butyrylamino]-ethyl}-2-carboxymethyl-benzoic acid
CID 44320600
methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate
CID 70694330
N-((1S,3R)-1-biphenyl-4-ylmethyl-3-carboxy-butyl)-isophthalamic acid
CID 49821217
4-((S)-1-((R)-4,4-difluoro-1-(4-(trifluoromethyl)benzyl)piperidine-2-carboxamido)ethyl)benzoic acid
CID 71204672
3-[6-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519362
2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 137527713
4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 137519423

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid (CID 69240346) is 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is OJLCNIATSCDLGG-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-3-15(4-2)23-24(30)28-22(20-11-16-7-5-6-8-17(16)12-20)25(31)29(23)14-19-10-9-18(26(32)33)13-21(19)27(34)35/h5-10,13,15,20,22-23H,3-4,11-12,14H2,1-2H3,(H,28,30)(H,32,33)(H,34,35)/t22-,23-/m1/s1.
What are the key properties of 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid?
4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 69240346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).