2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid

C30H37NO6 — CID 66862720

IUPAC2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid
SMILESCOc1cc([C@@H](O)[C@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C(C)(C)O
InChIInChI=1S/C30H37NO6/c1-30(2,35)28-25(36-3)15-23(16-26(28)37-4)29(34)24(18-31-10-9-19(17-31)14-27(32)33)13-20-11-21-7-5-6-8-22(21)12-20/h5-10,15-17,20,24,29,34-35H,11-14,18H2,1-4H3,(H,32,33)/t24-,29-/m1/s1
InChIKeyYVTYWWWFVWOQDG-FUFSCUOVSA-N
MW507.63 g/mol
LogP4.51
Rot. Bonds11

About 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid

2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid (PubChem CID 66862720) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid
PubChem CID66862720
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid
SMILESCOc1cc([C@@H](O)[C@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C(C)(C)O
InChIInChI=1S/C30H37NO6/c1-30(2,35)28-25(36-3)15-23(16-26(28)37-4)29(34)24(18-31-10-9-19(17-31)14-27(32)33)13-20-11-21-7-5-6-8-22(21)12-20/h5-10,15-17,20,24,29,34-35H,11-14,18H2,1-4H3,(H,32,33)/t24-,29-/m1/s1
InChIKeyYVTYWWWFVWOQDG-FUFSCUOVSA-N
XLogP4.51
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(2R,3S)-3-(4-chloro-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]pyrrol-3-yl]acetic acid
CID 66862051
2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(4-methoxyphenyl)sulfonylacetamide
CID 66862253
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
(E)-3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethyl-3,5-dimethoxyphenyl)-3-hydroxypropyl]pyrrol-3-yl]prop-2-enoic acid
CID 66862970
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
3-[1-[(2S)-4-cyclopentyl-2-[(S)-(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]butyl]pyrrol-3-yl]propanoic acid
CID 66862462
3-[1-[(2R)-2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]propanoic acid
CID 66861760
(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane
CID 91130306
(1S,2S)-2-(1,3-benzodioxol-2-ylmethyl)-1-(3,5-dimethoxy-4-methylphenyl)-3-pyrrol-1-ylpropan-1-ol
CID 173196951
4-[1-[2-[(3,5-dimethoxy-4-methylphenyl)-hydroxymethyl]-5-phenylpentyl]pyrrol-3-yl]-4-oxobutanoic acid
CID 23138068
(1S,2S)-2-benzyl-3-(2,3-dihydro-1H-inden-2-yl)-1-phenylpropan-1-ol;ethane;propane
CID 91082109
3-[1-[2-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-5-thiophen-3-ylpentyl]pyrrol-3-yl]propanoic acid
CID 23137868

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid (CID 66862720) is 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid is COc1cc([C@@H](O)[C@H](CC2Cc3ccccc3C2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C(C)(C)O.
What is the InChIKey of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid?
The InChIKey is YVTYWWWFVWOQDG-FUFSCUOVSA-N. The full InChI is InChI=1S/C30H37NO6/c1-30(2,35)28-25(36-3)15-23(16-26(28)37-4)29(34)24(18-31-10-9-19(17-31)14-27(32)33)13-20-11-21-7-5-6-8-22(21)12-20/h5-10,15-17,20,24,29,34-35H,11-14,18H2,1-4H3,(H,32,33)/t24-,29-/m1/s1.
What are the key properties of 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid?
2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid has a molecular weight of 507.63 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxy-3-[4-(2-hydroxypropan-2-yl)-3,5-dimethoxyphenyl]propyl]pyrrol-3-yl]acetic acid is sourced from PubChem (CID 66862720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).