3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid

C32H39N5O15 — CID 160662288

IUPAC3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCC(=O)CCCOCCOCCOCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C32H39N5O15/c1-22(51-32(41)52-26-8-6-24(7-9-26)36(42)43)27-18-29(46-2)30(19-28(27)37(44)45)50-21-25(38)4-3-12-47-14-16-49-17-15-48-13-11-35-20-23(33-34-35)5-10-31(39)40/h6-9,18-20,22H,3-5,10-17,21H2,1-2H3,(H,39,40)
InChIKeyRLVIXCDVCYVLMH-UHFFFAOYSA-N
MW733.68 g/mol
LogP3.88
Rot. Bonds25

About 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid

3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid (PubChem CID 160662288) has the molecular formula C32H39N5O15 and a molecular weight of 733.68 g/mol. Its IUPAC name is 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid
PubChem CID160662288
Molecular FormulaC32H39N5O15
Molecular Weight733.68 g/mol
Exact Mass733.24
IUPAC Name3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCC(=O)CCCOCCOCCOCCn1cc(CCC(=O)O)nn1
InChIInChI=1S/C32H39N5O15/c1-22(51-32(41)52-26-8-6-24(7-9-26)36(42)43)27-18-29(46-2)30(19-28(27)37(44)45)50-21-25(38)4-3-12-47-14-16-49-17-15-48-13-11-35-20-23(33-34-35)5-10-31(39)40/h6-9,18-20,22H,3-5,10-17,21H2,1-2H3,(H,39,40)
InChIKeyRLVIXCDVCYVLMH-UHFFFAOYSA-N
XLogP3.88
TPSA253.04 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid 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 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid (CID 160662288) is 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid is COc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCC(=O)CCCOCCOCCOCCn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?
The InChIKey is RLVIXCDVCYVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O15/c1-22(51-32(41)52-26-8-6-24(7-9-26)36(42)43)27-18-29(46-2)30(19-28(27)37(44)45)50-21-25(38)4-3-12-47-14-16-49-17-15-48-13-11-35-20-23(33-34-35)5-10-31(39)40/h6-9,18-20,22H,3-5,10-17,21H2,1-2H3,(H,39,40).
What are the key properties of 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid has a molecular weight of 733.68 g/mol, XLogP of 3.88, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-[2-[5-[2-methoxy-5-nitro-4-[1-(4-nitrophenoxy)carbonyloxyethyl]phenoxy]-4-oxopentoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 160662288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).