5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid

C29H40N6O3 — CID 23559059

IUPAC5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid
SMILESCCCCN1C[C@H](C)N(C(c2ccc(-c3nnnn3CCCCC(=O)O)cc2)c2cccc(O)c2)C[C@H]1C
InChIInChI=1S/C29H40N6O3/c1-4-5-16-33-19-22(3)34(20-21(33)2)28(25-9-8-10-26(36)18-25)23-12-14-24(15-13-23)29-30-31-32-35(29)17-7-6-11-27(37)38/h8-10,12-15,18,21-22,28,36H,4-7,11,16-17,19-20H2,1-3H3,(H,37,38)/t21-,22+,28?/m1/s1
InChIKeyGIKCLGIRGYOVIV-YDOMFUIGSA-N
MW520.68 g/mol
LogP4.58
Rot. Bonds12

About 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid

5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid (PubChem CID 23559059) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid
PubChem CID23559059
Molecular FormulaC29H40N6O3
Molecular Weight520.68 g/mol
Exact Mass520.32
IUPAC Name5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid
SMILESCCCCN1C[C@H](C)N(C(c2ccc(-c3nnnn3CCCCC(=O)O)cc2)c2cccc(O)c2)C[C@H]1C
InChIInChI=1S/C29H40N6O3/c1-4-5-16-33-19-22(3)34(20-21(33)2)28(25-9-8-10-26(36)18-25)23-12-14-24(15-13-23)29-30-31-32-35(29)17-7-6-11-27(37)38/h8-10,12-15,18,21-22,28,36H,4-7,11,16-17,19-20H2,1-3H3,(H,37,38)/t21-,22+,28?/m1/s1
InChIKeyGIKCLGIRGYOVIV-YDOMFUIGSA-N
XLogP4.58
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid?
The IUPAC name of 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid (CID 23559059) is 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid is CCCCN1C[C@H](C)N(C(c2ccc(-c3nnnn3CCCCC(=O)O)cc2)c2cccc(O)c2)C[C@H]1C.
What is the InChIKey of 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid?
The InChIKey is GIKCLGIRGYOVIV-YDOMFUIGSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-4-5-16-33-19-22(3)34(20-21(33)2)28(25-9-8-10-26(36)18-25)23-12-14-24(15-13-23)29-30-31-32-35(29)17-7-6-11-27(37)38/h8-10,12-15,18,21-22,28,36H,4-7,11,16-17,19-20H2,1-3H3,(H,37,38)/t21-,22+,28?/m1/s1.
What are the key properties of 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid?
5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid has a molecular weight of 520.68 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(R)-[(2S,5R)-4-butyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-1-yl]pentanoic acid is sourced from PubChem (CID 23559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).