CID 59964298

C21H32N4O8S2 — CID 59964298

IUPAC—
SMILESO=C(CSC[CH]C(=O)N1CCOCC1)NCC(NC(=O)CSC[CH]C(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C21H32N4O8S2/c26-17(14-34-11-1-19(28)24-3-7-32-8-4-24)22-13-16(21(30)31)23-18(27)15-35-12-2-20(29)25-5-9-33-10-6-25/h1-2,16H,3-15H2,(H,22,26)(H,23,27)(H,30,31)
InChIKeyGSRLPVOEVDJVBC-UHFFFAOYSA-N
MW532.64 g/mol
LogP-1.74
Rot. Bonds14

About CID 59964298

CID 59964298 (PubChem CID 59964298) has the molecular formula C21H32N4O8S2 and a molecular weight of 532.64 g/mol.

Molecular Properties

Compound NameCID 59964298
PubChem CID59964298
Molecular FormulaC21H32N4O8S2
Molecular Weight532.64 g/mol
Exact Mass532.17
IUPAC Name—
SMILESO=C(CSC[CH]C(=O)N1CCOCC1)NCC(NC(=O)CSC[CH]C(=O)N1CCOCC1)C(=O)O
InChIInChI=1S/C21H32N4O8S2/c26-17(14-34-11-1-19(28)24-3-7-32-8-4-24)22-13-16(21(30)31)23-18(27)15-35-12-2-20(29)25-5-9-33-10-6-25/h1-2,16H,3-15H2,(H,22,26)(H,23,27)(H,30,31)
InChIKeyGSRLPVOEVDJVBC-UHFFFAOYSA-N
XLogP-1.74
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59964298?
The IUPAC name of CID 59964298 (CID 59964298) is not available.
What is the SMILES notation for CID 59964298?
The canonical SMILES for CID 59964298 is O=C(CSC[CH]C(=O)N1CCOCC1)NCC(NC(=O)CSC[CH]C(=O)N1CCOCC1)C(=O)O.
What is the InChIKey of CID 59964298?
The InChIKey is GSRLPVOEVDJVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O8S2/c26-17(14-34-11-1-19(28)24-3-7-32-8-4-24)22-13-16(21(30)31)23-18(27)15-35-12-2-20(29)25-5-9-33-10-6-25/h1-2,16H,3-15H2,(H,22,26)(H,23,27)(H,30,31).
What are the key properties of CID 59964298?
CID 59964298 has a molecular weight of 532.64 g/mol, XLogP of -1.74, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59964298 is sourced from PubChem (CID 59964298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).