CID 58329810

C30H41N2O5 — CID 58329810

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C#N)cc1
InChIInChI=1S/C30H41N2O5/c1-3-4-5-8-11-14-26(33)15-12-9-6-7-10-13-16-27(30(2,37)29(35)36)28(34)32-22-21-24-17-19-25(23-31)20-18-24/h2,13,16-20,22,27,37H,3-12,14-15,21H2,1H3,(H,32,34)(H,35,36)/b16-13+/t27-,30+/m1/s1
InChIKeyAUPBSYYNYXAORZ-HOKFZSIJSA-N
MW509.67 g/mol
LogP5.35
Rot. Bonds20

About CID 58329810

CID 58329810 (PubChem CID 58329810) has the molecular formula C30H41N2O5 and a molecular weight of 509.67 g/mol.

Molecular Properties

Compound NameCID 58329810
PubChem CID58329810
Molecular FormulaC30H41N2O5
Molecular Weight509.67 g/mol
Exact Mass509.30
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C#N)cc1
InChIInChI=1S/C30H41N2O5/c1-3-4-5-8-11-14-26(33)15-12-9-6-7-10-13-16-27(30(2,37)29(35)36)28(34)32-22-21-24-17-19-25(23-31)20-18-24/h2,13,16-20,22,27,37H,3-12,14-15,21H2,1H3,(H,32,34)(H,35,36)/b16-13+/t27-,30+/m1/s1
InChIKeyAUPBSYYNYXAORZ-HOKFZSIJSA-N
XLogP5.35
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 CID 58329810?
The IUPAC name of CID 58329810 (CID 58329810) is not available.
What is the SMILES notation for CID 58329810?
The canonical SMILES for CID 58329810 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C#N)cc1.
What is the InChIKey of CID 58329810?
The InChIKey is AUPBSYYNYXAORZ-HOKFZSIJSA-N. The full InChI is InChI=1S/C30H41N2O5/c1-3-4-5-8-11-14-26(33)15-12-9-6-7-10-13-16-27(30(2,37)29(35)36)28(34)32-22-21-24-17-19-25(23-31)20-18-24/h2,13,16-20,22,27,37H,3-12,14-15,21H2,1H3,(H,32,34)(H,35,36)/b16-13+/t27-,30+/m1/s1.
What are the key properties of CID 58329810?
CID 58329810 has a molecular weight of 509.67 g/mol, XLogP of 5.35, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329810 is sourced from PubChem (CID 58329810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).