4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid

C32H33NO4 — CID 86716158

IUPAC4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@H]1c2ccccc2C[C@]1(Cc1ccc(C(=O)O)cc1)C1=Cc2ccccc2C1
InChIInChI=1S/C32H33NO4/c1-3-20(2)28(33)31(36)37-29-27-11-7-6-10-25(27)19-32(29,18-21-12-14-22(15-13-21)30(34)35)26-16-23-8-4-5-9-24(23)17-26/h4-16,20,28-29H,3,17-19,33H2,1-2H3,(H,34,35)/t20-,28-,29-,32+/m0/s1
InChIKeyQEJSIWZDFMWAJE-KDNPIUAOSA-N
MW495.62 g/mol
LogP5.77
Rot. Bonds8

About 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid

4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid (PubChem CID 86716158) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
PubChem CID86716158
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)O[C@H]1c2ccccc2C[C@]1(Cc1ccc(C(=O)O)cc1)C1=Cc2ccccc2C1
InChIInChI=1S/C32H33NO4/c1-3-20(2)28(33)31(36)37-29-27-11-7-6-10-25(27)19-32(29,18-21-12-14-22(15-13-21)30(34)35)26-16-23-8-4-5-9-24(23)17-26/h4-16,20,28-29H,3,17-19,33H2,1-2H3,(H,34,35)/t20-,28-,29-,32+/m0/s1
InChIKeyQEJSIWZDFMWAJE-KDNPIUAOSA-N
XLogP5.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid (CID 86716158) is 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid is CC[C@H](C)[C@H](N)C(=O)O[C@H]1c2ccccc2C[C@]1(Cc1ccc(C(=O)O)cc1)C1=Cc2ccccc2C1.
What is the InChIKey of 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid?
The InChIKey is QEJSIWZDFMWAJE-KDNPIUAOSA-N. The full InChI is InChI=1S/C32H33NO4/c1-3-20(2)28(33)31(36)37-29-27-11-7-6-10-25(27)19-32(29,18-21-12-14-22(15-13-21)30(34)35)26-16-23-8-4-5-9-24(23)17-26/h4-16,20,28-29H,3,17-19,33H2,1-2H3,(H,34,35)/t20-,28-,29-,32+/m0/s1.
What are the key properties of 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid?
4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-(1H-inden-2-yl)-1,3-dihydroinden-2-yl]methyl]benzoic acid is sourced from PubChem (CID 86716158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).