3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid

C26H37NO5 — CID 66862462

IUPAC3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc([C@@H](O)[C@@H](CCC2CCCC2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C26H37NO5/c1-18-23(31-2)14-22(15-24(18)32-3)26(30)21(10-8-19-6-4-5-7-19)17-27-13-12-20(16-27)9-11-25(28)29/h12-16,19,21,26,30H,4-11,17H2,1-3H3,(H,28,29)/t21-,26-/m0/s1
InChIKeyMXBQZKLCYYJJRO-LVXARBLLSA-N
MW443.58 g/mol
LogP5.15
Rot. Bonds12

About 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid

3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid (PubChem CID 66862462) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
PubChem CID66862462
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
SMILESCOc1cc([C@@H](O)[C@@H](CCC2CCCC2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C
InChIInChI=1S/C26H37NO5/c1-18-23(31-2)14-22(15-24(18)32-3)26(30)21(10-8-19-6-4-5-7-19)17-27-13-12-20(16-27)9-11-25(28)29/h12-16,19,21,26,30H,4-11,17H2,1-3H3,(H,28,29)/t21-,26-/m0/s1
InChIKeyMXBQZKLCYYJJRO-LVXARBLLSA-N
XLogP5.15
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid (CID 66862462) is 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid is COc1cc([C@@H](O)[C@@H](CCC2CCCC2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C.
What is the InChIKey of 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid?
The InChIKey is MXBQZKLCYYJJRO-LVXARBLLSA-N. The full InChI is InChI=1S/C26H37NO5/c1-18-23(31-2)14-22(15-24(18)32-3)26(30)21(10-8-19-6-4-5-7-19)17-27-13-12-20(16-27)9-11-25(28)29/h12-16,19,21,26,30H,4-11,17H2,1-3H3,(H,28,29)/t21-,26-/m0/s1.
What are the key properties of 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid?
3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid has a molecular weight of 443.58 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 66862462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).