CID 158135551

C48H52BN8O10S2 — CID 158135551

IUPAC—
SMILESCCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.CCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.[B]
InChIInChI=1S/2C24H26N4O5S.B/c2*1-2-32-23(29)20-14-25-24(26-15-20)28-12-13-33-21(17-28)16-27-34(30,31)22-10-8-19(9-11-22)18-6-4-3-5-7-18;/h2*3-11,14-15,21,27H,2,12-13,16-17H2,1H3;/t2*21-;/m11./s1
InChIKeyWMUMTCKARUQACT-ITEXDBGESA-N
MW975.94 g/mol
LogP4.63
Rot. Bonds16

About CID 158135551

CID 158135551 (PubChem CID 158135551) has the molecular formula C48H52BN8O10S2 and a molecular weight of 975.94 g/mol.

Molecular Properties

Compound NameCID 158135551
PubChem CID158135551
Molecular FormulaC48H52BN8O10S2
Molecular Weight975.94 g/mol
Exact Mass975.33
IUPAC Name—
SMILESCCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.CCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.[B]
InChIInChI=1S/2C24H26N4O5S.B/c2*1-2-32-23(29)20-14-25-24(26-15-20)28-12-13-33-21(17-28)16-27-34(30,31)22-10-8-19(9-11-22)18-6-4-3-5-7-18;/h2*3-11,14-15,21,27H,2,12-13,16-17H2,1H3;/t2*21-;/m11./s1
InChIKeyWMUMTCKARUQACT-ITEXDBGESA-N
XLogP4.63
TPSA221.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158135551?
The IUPAC name of CID 158135551 (CID 158135551) is not available.
What is the SMILES notation for CID 158135551?
The canonical SMILES for CID 158135551 is CCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.CCOC(=O)c1cnc(N2CCO[C@H](CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)nc1.[B].
What is the InChIKey of CID 158135551?
The InChIKey is WMUMTCKARUQACT-ITEXDBGESA-N. The full InChI is InChI=1S/2C24H26N4O5S.B/c2*1-2-32-23(29)20-14-25-24(26-15-20)28-12-13-33-21(17-28)16-27-34(30,31)22-10-8-19(9-11-22)18-6-4-3-5-7-18;/h2*3-11,14-15,21,27H,2,12-13,16-17H2,1H3;/t2*21-;/m11./s1.
What are the key properties of CID 158135551?
CID 158135551 has a molecular weight of 975.94 g/mol, XLogP of 4.63, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158135551 is sourced from PubChem (CID 158135551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).