6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C29H30N2O6 — CID 90728803

IUPAC6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NC(CCCCn1c(O)c2c(c1O)CC=CC2)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O6/c32-26-22-13-5-6-14-23(22)27(33)31(26)16-8-7-15-25(28(34)35)30-29(36)37-17-24-20-11-3-1-9-18(20)19-10-2-4-12-21(19)24/h1-6,9-12,24-25,32-33H,7-8,13-17H2,(H,30,36)(H,34,35)
InChIKeyXQAIZFJNMAUZHD-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.72
Rot. Bonds9

About 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 90728803) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID90728803
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESO=C(NC(CCCCn1c(O)c2c(c1O)CC=CC2)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H30N2O6/c32-26-22-13-5-6-14-23(22)27(33)31(26)16-8-7-15-25(28(34)35)30-29(36)37-17-24-20-11-3-1-9-18(20)19-10-2-4-12-21(19)24/h1-6,9-12,24-25,32-33H,7-8,13-17H2,(H,30,36)(H,34,35)
InChIKeyXQAIZFJNMAUZHD-UHFFFAOYSA-N
XLogP4.72
TPSA121.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 90728803) is 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is O=C(NC(CCCCn1c(O)c2c(c1O)CC=CC2)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is XQAIZFJNMAUZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c32-26-22-13-5-6-14-23(22)27(33)31(26)16-8-7-15-25(28(34)35)30-29(36)37-17-24-20-11-3-1-9-18(20)19-10-2-4-12-21(19)24/h1-6,9-12,24-25,32-33H,7-8,13-17H2,(H,30,36)(H,34,35).
What are the key properties of 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 502.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90728803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).