3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid

C28H35NO5 — CID 66861760

IUPAC3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H35NO5/c1-20-25(33-2)16-24(17-26(20)34-3)28(32)23(11-7-10-21-8-5-4-6-9-21)19-29-15-14-22(18-29)12-13-27(30)31/h4-6,8-9,14-18,23,28,32H,7,10-13,19H2,1-3H3,(H,30,31)/t23-,28?/m1/s1
InChIKeyDUTXCQTZGOUFOK-YFIOFSHDSA-N
MW465.59 g/mol
LogP5.20
Rot. Bonds13

About 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid

3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid (PubChem CID 66861760) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
PubChem CID66861760
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C28H35NO5/c1-20-25(33-2)16-24(17-26(20)34-3)28(32)23(11-7-10-21-8-5-4-6-9-21)19-29-15-14-22(18-29)12-13-27(30)31/h4-6,8-9,14-18,23,28,32H,7,10-13,19H2,1-3H3,(H,30,31)/t23-,28?/m1/s1
InChIKeyDUTXCQTZGOUFOK-YFIOFSHDSA-N
XLogP5.20
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
CID 23138068
3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
CID 66862462
3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
CID 23137868
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-3-yl]acetic acid
CID 66862842
2-[4-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]phenyl]acetic acid
CID 66862099
2-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrazol-4-yl]benzoic acid
CID 66862773
2-[4-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-4-phenylbutyl]phenyl]acetic acid
CID 23138035
3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide
CID 66861372
2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]ethylphosphonic acid
CID 90727807
(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(3,5-dimethoxy-4-methylphenyl)methyl]-6-phenylhexanoic acid
CID 66862880
methyl 3-[4-[(2R)-2-[(S)-[3,5-bis(hydroxymethyl)-4-methylphenyl]-hydroxymethyl]-5-phenylpentyl]phenyl]propanoate
CID 70804188
2-[4-[(2S)-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-thiophen-2-ylpentyl]phenyl]acetic acid
CID 66862679

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid (CID 66861760) is 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid is COc1cc(C(O)[C@H](CCCc2ccccc2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C.
What is the InChIKey of 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid?
The InChIKey is DUTXCQTZGOUFOK-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H35NO5/c1-20-25(33-2)16-24(17-26(20)34-3)28(32)23(11-7-10-21-8-5-4-6-9-21)19-29-15-14-22(18-29)12-13-27(30)31/h4-6,8-9,14-18,23,28,32H,7,10-13,19H2,1-3H3,(H,30,31)/t23-,28?/m1/s1.
What are the key properties of 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid?
3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 66861760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).