CID 58454467

C30H50N3O9 — CID 58454467

IUPAC—
SMILESC=CC(=O)NCOC[CH]CCOCC(CC)(COCC[CH]COCNC(=O)C=C)COCC[CH]COCNC(=O)C=C
InChIInChI=1S/C30H50N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7,12-14H,1-3,8-11,15-26H2,4H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyDPOKDDBPIYQJPI-UHFFFAOYSA-N
MW596.74 g/mol
LogP2.04
Rot. Bonds31

About CID 58454467

CID 58454467 (PubChem CID 58454467) has the molecular formula C30H50N3O9 and a molecular weight of 596.74 g/mol.

Molecular Properties

Compound NameCID 58454467
PubChem CID58454467
Molecular FormulaC30H50N3O9
Molecular Weight596.74 g/mol
Exact Mass596.35
IUPAC Name—
SMILESC=CC(=O)NCOC[CH]CCOCC(CC)(COCC[CH]COCNC(=O)C=C)COCC[CH]COCNC(=O)C=C
InChIInChI=1S/C30H50N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7,12-14H,1-3,8-11,15-26H2,4H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyDPOKDDBPIYQJPI-UHFFFAOYSA-N
XLogP2.04
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58454467?
The IUPAC name of CID 58454467 (CID 58454467) is not available.
What is the SMILES notation for CID 58454467?
The canonical SMILES for CID 58454467 is C=CC(=O)NCOC[CH]CCOCC(CC)(COCC[CH]COCNC(=O)C=C)COCC[CH]COCNC(=O)C=C.
What is the InChIKey of CID 58454467?
The InChIKey is DPOKDDBPIYQJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N3O9/c1-5-27(34)31-24-40-18-12-9-15-37-21-30(8-4,22-38-16-10-13-19-41-25-32-28(35)6-2)23-39-17-11-14-20-42-26-33-29(36)7-3/h5-7,12-14H,1-3,8-11,15-26H2,4H3,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of CID 58454467?
CID 58454467 has a molecular weight of 596.74 g/mol, XLogP of 2.04, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58454467 is sourced from PubChem (CID 58454467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).