2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid

C27H34N6O4 — CID 23559033

About 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid

2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid (PubChem CID 23559033) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid
• PubChem CID: 23559033
• Molecular Formula: C27H34N6O4
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.26
• IUPAC Name: 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid
• SMILES: C=CCN1C[C@H](C)N([C@H](c2ccc(-c3nnn(C(OCC)C(=O)O)n3)cc2)c2cccc(O)c2)C[C@H]1C
• InChI: InChI=1S/C27H34N6O4/c1-5-14-31-16-19(4)32(17-18(31)3)24(22-8-7-9-23(34)15-22)20-10-12-21(13-11-20)25-28-30-33(29-25)26(27(35)36)37-6-2/h5,7-13,15,18-19,24,26,34H,1,6,14,16-17H2,2-4H3,(H,35,36)/t18-,19+,24-,26?/m1/s1
• InChIKey: RHLLSEPPWCFBDT-WZKBUXEGSA-N
• XLogP: 3.34
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid?

The IUPAC name of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid (CID 23559033) is 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid.

What is the SMILES notation for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid?

The canonical SMILES for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid is C=CCN1C[C@H](C)N([C@H](c2ccc(-c3nnn(C(OCC)C(=O)O)n3)cc2)c2cccc(O)c2)C[C@H]1C.

What is the InChIKey of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid?

The InChIKey is RHLLSEPPWCFBDT-WZKBUXEGSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-5-14-31-16-19(4)32(17-18(31)3)24(22-8-7-9-23(34)15-22)20-10-12-21(13-11-20)25-28-30-33(29-25)26(27(35)36)37-6-2/h5,7-13,15,18-19,24,26,34H,1,6,14,16-17H2,2-4H3,(H,35,36)/t18-,19+,24-,26?/m1/s1.

What are the key properties of 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid?

2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid has a molecular weight of 506.61 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]-2-ethoxyacetic acid is sourced from PubChem (CID 23559033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).