CID 155553262

C41H44ClN5O5 — CID 155553262

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H44ClN5O5/c42-27-16-17-30-31(23-27)44-39(52)41(30)34(26-12-4-1-5-13-26)35(46-40(41)20-7-3-8-21-40)37(50)43-22-9-2-6-11-25-14-10-15-28-29(25)24-47(38(28)51)32-18-19-33(48)45-36(32)49/h1,4-5,10,12-17,23,32,34-35,46H,2-3,6-9,11,18-22,24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1
InChIKeyWWLNINGKWIULEZ-UWGISFBZSA-N
MW722.29 g/mol
LogP5.28
Rot. Bonds9

About CID 155553262

CID 155553262 (PubChem CID 155553262) has the molecular formula C41H44ClN5O5 and a molecular weight of 722.29 g/mol.

Molecular Properties

Compound NameCID 155553262
PubChem CID155553262
Molecular FormulaC41H44ClN5O5
Molecular Weight722.29 g/mol
Exact Mass721.30
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H44ClN5O5/c42-27-16-17-30-31(23-27)44-39(52)41(30)34(26-12-4-1-5-13-26)35(46-40(41)20-7-3-8-21-40)37(50)43-22-9-2-6-11-25-14-10-15-28-29(25)24-47(38(28)51)32-18-19-33(48)45-36(32)49/h1,4-5,10,12-17,23,32,34-35,46H,2-3,6-9,11,18-22,24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1
InChIKeyWWLNINGKWIULEZ-UWGISFBZSA-N
XLogP5.28
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.29
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155553262?
The IUPAC name of CID 155553262 (CID 155553262) is not available.
What is the SMILES notation for CID 155553262?
The canonical SMILES for CID 155553262 is O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155553262?
The InChIKey is WWLNINGKWIULEZ-UWGISFBZSA-N. The full InChI is InChI=1S/C41H44ClN5O5/c42-27-16-17-30-31(23-27)44-39(52)41(30)34(26-12-4-1-5-13-26)35(46-40(41)20-7-3-8-21-40)37(50)43-22-9-2-6-11-25-14-10-15-28-29(25)24-47(38(28)51)32-18-19-33(48)45-36(32)49/h1,4-5,10,12-17,23,32,34-35,46H,2-3,6-9,11,18-22,24H2,(H,43,50)(H,44,52)(H,45,48,49)/t32?,34-,35+,41+/m0/s1.
What are the key properties of CID 155553262?
CID 155553262 has a molecular weight of 722.29 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155553262 is sourced from PubChem (CID 155553262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).