CID 155544614

C41H45N5O5 — CID 155544614

IUPAC—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H45N5O5/c47-33-21-20-32(36(48)44-33)46-25-29-26(16-12-17-28(29)38(46)50)13-6-2-11-24-42-37(49)35-34(27-14-4-1-5-15-27)41(40(45-35)22-9-3-10-23-40)30-18-7-8-19-31(30)43-39(41)51/h1,4-5,7-8,12,14-19,32,34-35,45H,2-3,6,9-11,13,20-25H2,(H,42,49)(H,43,51)(H,44,47,48)/t32?,34-,35+,41+/m0/s1
InChIKeyCBIIRFKVIVUUEB-UWGISFBZSA-N
MW687.84 g/mol
LogP4.63
Rot. Bonds9

About CID 155544614

CID 155544614 (PubChem CID 155544614) has the molecular formula C41H45N5O5 and a molecular weight of 687.84 g/mol.

Molecular Properties

Compound NameCID 155544614
PubChem CID155544614
Molecular FormulaC41H45N5O5
Molecular Weight687.84 g/mol
Exact Mass687.34
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H45N5O5/c47-33-21-20-32(36(48)44-33)46-25-29-26(16-12-17-28(29)38(46)50)13-6-2-11-24-42-37(49)35-34(27-14-4-1-5-15-27)41(40(45-35)22-9-3-10-23-40)30-18-7-8-19-31(30)43-39(41)51/h1,4-5,7-8,12,14-19,32,34-35,45H,2-3,6,9-11,13,20-25H2,(H,42,49)(H,43,51)(H,44,47,48)/t32?,34-,35+,41+/m0/s1
InChIKeyCBIIRFKVIVUUEB-UWGISFBZSA-N
XLogP4.63
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.84
LogP ≤ 54.63
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'}

Analyze CID 155544614 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 155544614?
The IUPAC name of CID 155544614 (CID 155544614) is not available.
What is the SMILES notation for CID 155544614?
The canonical SMILES for CID 155544614 is O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6ccccc65)[C@H]4c4ccccc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 155544614?
The InChIKey is CBIIRFKVIVUUEB-UWGISFBZSA-N. The full InChI is InChI=1S/C41H45N5O5/c47-33-21-20-32(36(48)44-33)46-25-29-26(16-12-17-28(29)38(46)50)13-6-2-11-24-42-37(49)35-34(27-14-4-1-5-15-27)41(40(45-35)22-9-3-10-23-40)30-18-7-8-19-31(30)43-39(41)51/h1,4-5,7-8,12,14-19,32,34-35,45H,2-3,6,9-11,13,20-25H2,(H,42,49)(H,43,51)(H,44,47,48)/t32?,34-,35+,41+/m0/s1.
What are the key properties of CID 155544614?
CID 155544614 has a molecular weight of 687.84 g/mol, XLogP of 4.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155544614 is sourced from PubChem (CID 155544614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).