CID 134796704

C20H31N5O5S — CID 134796704

IUPAC—
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C20H31N5O5S/c1-3-30-20(27)15-6-10-23(11-7-15)19(26)16-4-5-17-21-22-18(25(16)17)14-8-12-24(13-9-14)31(2,28)29/h14-16H,3-13H2,1-2H3
InChIKeyHYOHKKWZRWBYLP-UHFFFAOYSA-N
MW453.57 g/mol
LogP0.92
Rot. Bonds5

About CID 134796704

CID 134796704 (PubChem CID 134796704) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol.

Molecular Properties

Compound NameCID 134796704
PubChem CID134796704
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name—
SMILESCCOC(=O)C1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1
InChIInChI=1S/C20H31N5O5S/c1-3-30-20(27)15-6-10-23(11-7-15)19(26)16-4-5-17-21-22-18(25(16)17)14-8-12-24(13-9-14)31(2,28)29/h14-16H,3-13H2,1-2H3
InChIKeyHYOHKKWZRWBYLP-UHFFFAOYSA-N
XLogP0.92
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134796704?
The IUPAC name of CID 134796704 (CID 134796704) is not available.
What is the SMILES notation for CID 134796704?
The canonical SMILES for CID 134796704 is CCOC(=O)C1CCN(C(=O)C2CCc3nnc(C4CCN([S+](C)(=O)[O-])CC4)n32)CC1.
What is the InChIKey of CID 134796704?
The InChIKey is HYOHKKWZRWBYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-3-30-20(27)15-6-10-23(11-7-15)19(26)16-4-5-17-21-22-18(25(16)17)14-8-12-24(13-9-14)31(2,28)29/h14-16H,3-13H2,1-2H3.
What are the key properties of CID 134796704?
CID 134796704 has a molecular weight of 453.57 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796704 is sourced from PubChem (CID 134796704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).