CID 134928422

C29H30N2O4PReS-2 — CID 134928422

IUPAC—
SMILESCOC(=O)[C@H](C[S-])NC(C)=O.[CH]1C=CC=C1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H11NO3S.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(8)7-5(3-11)6(9)10-2;1-2-4-5-3-1;1-2;/h1-15H;5,11H,3H2,1-2H3,(H,7,8);1-5H;;/q;;;-1;/p-1/t;5-;;;/m.0.../s1
InChIKeyZIQRJAGDTNKYTC-HSQVSSIKSA-M
MW719.82 g/mol
LogP4.29
Rot. Bonds6

About CID 134928422

CID 134928422 (PubChem CID 134928422) has the molecular formula C29H30N2O4PReS-2 and a molecular weight of 719.82 g/mol.

Molecular Properties

Compound NameCID 134928422
PubChem CID134928422
Molecular FormulaC29H30N2O4PReS-2
Molecular Weight719.82 g/mol
Exact Mass720.12
IUPAC Name—
SMILESCOC(=O)[C@H](C[S-])NC(C)=O.[CH]1C=CC=C1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H11NO3S.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(8)7-5(3-11)6(9)10-2;1-2-4-5-3-1;1-2;/h1-15H;5,11H,3H2,1-2H3,(H,7,8);1-5H;;/q;;;-1;/p-1/t;5-;;;/m.0.../s1
InChIKeyZIQRJAGDTNKYTC-HSQVSSIKSA-M
XLogP4.29
TPSA94.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134928422?
The IUPAC name of CID 134928422 (CID 134928422) is not available.
What is the SMILES notation for CID 134928422?
The canonical SMILES for CID 134928422 is COC(=O)[C@H](C[S-])NC(C)=O.[CH]1C=CC=C1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 134928422?
The InChIKey is ZIQRJAGDTNKYTC-HSQVSSIKSA-M. The full InChI is InChI=1S/C18H15P.C6H11NO3S.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(8)7-5(3-11)6(9)10-2;1-2-4-5-3-1;1-2;/h1-15H;5,11H,3H2,1-2H3,(H,7,8);1-5H;;/q;;;-1;/p-1/t;5-;;;/m.0.../s1.
What are the key properties of CID 134928422?
CID 134928422 has a molecular weight of 719.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134928422 is sourced from PubChem (CID 134928422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).