[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate

C34H43N5O5 — CID 90926126

IUPAC[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCCCCCOCCCCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1CO
InChIInChI=1S/C34H43N5O5/c1-25(41)44-33-18-17-28(22-29(33)24-40)32(42)23-35-19-7-2-3-8-20-43-21-9-6-10-26-13-15-27(16-14-26)30-11-4-5-12-31(30)34-36-38-39-37-34/h4-5,11-18,22,32,35,40,42H,2-3,6-10,19-21,23-24H2,1H3,(H,36,37,38,39)
InChIKeyPGEUMGZWMQYYSA-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.17
Rot. Bonds19

About [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate

[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate (PubChem CID 90926126) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
PubChem CID90926126
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Name[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CNCCCCCCOCCCCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1CO
InChIInChI=1S/C34H43N5O5/c1-25(41)44-33-18-17-28(22-29(33)24-40)32(42)23-35-19-7-2-3-8-20-43-21-9-6-10-26-13-15-27(16-14-26)30-11-4-5-12-31(30)34-36-38-39-37-34/h4-5,11-18,22,32,35,40,42H,2-3,6-10,19-21,23-24H2,1H3,(H,36,37,38,39)
InChIKeyPGEUMGZWMQYYSA-UHFFFAOYSA-N
XLogP5.17
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate (CID 90926126) is [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(C(O)CNCCCCCCOCCCCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1CO.
What is the InChIKey of [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate?
The InChIKey is PGEUMGZWMQYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-25(41)44-33-18-17-28(22-29(33)24-40)32(42)23-35-19-7-2-3-8-20-43-21-9-6-10-26-13-15-27(16-14-26)30-11-4-5-12-31(30)34-36-38-39-37-34/h4-5,11-18,22,32,35,40,42H,2-3,6-10,19-21,23-24H2,1H3,(H,36,37,38,39).
What are the key properties of [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate?
[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate has a molecular weight of 601.75 g/mol, XLogP of 5.17, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[1-hydroxy-2-[6-[4-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butoxy]hexylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 90926126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).