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

C30H40N6O3 — CID 23559065

IUPAC2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic acid
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(-c3nnn(C(CCCCC)C(=O)O)n3)cc2)c2cccc(O)c2)C[C@H]1C
InChIInChI=1S/C30H40N6O3/c1-5-7-8-12-27(30(38)39)36-32-29(31-33-36)24-15-13-23(14-16-24)28(25-10-9-11-26(37)18-25)35-20-21(3)34(17-6-2)19-22(35)4/h6,9-11,13-16,18,21-22,27-28,37H,2,5,7-8,12,17,19-20H2,1,3-4H3,(H,38,39)/t21-,22+,27?,28-/m1/s1
InChIKeyMEAVQAXSKNABIX-DUYMWEPTSA-N
MW532.69 g/mol
LogP4.92
Rot. Bonds12

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

2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic acid (PubChem CID 23559065) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 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]heptanoic acid.

Molecular Properties

Compound Name2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic acid
PubChem CID23559065
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic acid
SMILESC=CCN1C[C@H](C)N([C@H](c2ccc(-c3nnn(C(CCCCC)C(=O)O)n3)cc2)c2cccc(O)c2)C[C@H]1C
InChIInChI=1S/C30H40N6O3/c1-5-7-8-12-27(30(38)39)36-32-29(31-33-36)24-15-13-23(14-16-24)28(25-10-9-11-26(37)18-25)35-20-21(3)34(17-6-2)19-22(35)4/h6,9-11,13-16,18,21-22,27-28,37H,2,5,7-8,12,17,19-20H2,1,3-4H3,(H,38,39)/t21-,22+,27?,28-/m1/s1
InChIKeyMEAVQAXSKNABIX-DUYMWEPTSA-N
XLogP4.92
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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]heptanoic 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]heptanoic acid (CID 23559065) is 2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic 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]heptanoic 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]heptanoic acid is C=CCN1C[C@H](C)N([C@H](c2ccc(-c3nnn(C(CCCCC)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]heptanoic acid?
The InChIKey is MEAVQAXSKNABIX-DUYMWEPTSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-5-7-8-12-27(30(38)39)36-32-29(31-33-36)24-15-13-23(14-16-24)28(25-10-9-11-26(37)18-25)35-20-21(3)34(17-6-2)19-22(35)4/h6,9-11,13-16,18,21-22,27-28,37H,2,5,7-8,12,17,19-20H2,1,3-4H3,(H,38,39)/t21-,22+,27?,28-/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]heptanoic acid?
2-[5-[4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]heptanoic acid has a molecular weight of 532.69 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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]heptanoic acid is sourced from PubChem (CID 23559065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).