4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid

C30H34N6O3 — CID 70258937

IUPAC4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid
SMILESC[C@]1([C@H](c2ccc(-c3nnn(CCCC(=O)O)n3)cc2)c2cccc(O)c2)CN(Cc2ccccc2)CCN1
InChIInChI=1S/C30H34N6O3/c1-30(21-35(18-16-31-30)20-22-7-3-2-4-8-22)28(25-9-5-10-26(37)19-25)23-12-14-24(15-13-23)29-32-34-36(33-29)17-6-11-27(38)39/h2-5,7-10,12-15,19,28,31,37H,6,11,16-18,20-21H2,1H3,(H,38,39)/t28-,30-/m1/s1
InChIKeyMMCCBONNOKQGJZ-PQHLKRTFSA-N
MW526.64 g/mol
LogP3.91
Rot. Bonds10

About 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid

4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid (PubChem CID 70258937) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid
PubChem CID70258937
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid
SMILESC[C@]1([C@H](c2ccc(-c3nnn(CCCC(=O)O)n3)cc2)c2cccc(O)c2)CN(Cc2ccccc2)CCN1
InChIInChI=1S/C30H34N6O3/c1-30(21-35(18-16-31-30)20-22-7-3-2-4-8-22)28(25-9-5-10-26(37)19-25)23-12-14-24(15-13-23)29-32-34-36(33-29)17-6-11-27(38)39/h2-5,7-10,12-15,19,28,31,37H,6,11,16-18,20-21H2,1H3,(H,38,39)/t28-,30-/m1/s1
InChIKeyMMCCBONNOKQGJZ-PQHLKRTFSA-N
XLogP3.91
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[4-[(4-benzylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]pentanoic acid
CID 18671802
3-[3-[4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 91616397
6-(5-phenyltetrazol-2-yl)hexan-3-one
CID 104623292
4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
CID 135209195
3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzaldehyde;7-(4-methylpiperazin-1-yl)heptanoic acid
CID 143311925
4-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]butanoic acid
CID 57480993
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634196
4-(5-phenyltetrazol-2-yl)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]butan-1-one
CID 154800378
4-[5-(4-fluorophenyl)tetrazol-2-yl]butanamide
CID 552573
4-[5-[4-[(R)-(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]tetrazol-1-yl]butanoic acid
CID 23559090
6-[4-[3-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]hexanoic acid
CID 70904014
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid (CID 70258937) is 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid is C[C@]1([C@H](c2ccc(-c3nnn(CCCC(=O)O)n3)cc2)c2cccc(O)c2)CN(Cc2ccccc2)CCN1.
What is the InChIKey of 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid?
The InChIKey is MMCCBONNOKQGJZ-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-30(21-35(18-16-31-30)20-22-7-3-2-4-8-22)28(25-9-5-10-26(37)19-25)23-12-14-24(15-13-23)29-32-34-36(33-29)17-6-11-27(38)39/h2-5,7-10,12-15,19,28,31,37H,6,11,16-18,20-21H2,1H3,(H,38,39)/t28-,30-/m1/s1.
What are the key properties of 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid?
4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid has a molecular weight of 526.64 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(R)-[(2S)-4-benzyl-2-methylpiperazin-2-yl]-(3-hydroxyphenyl)methyl]phenyl]tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 70258937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).