(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

C29H34N4O3S — CID 138620425

IUPAC(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ncc(C3CCC3)n2CCCc2ccc(OC[C@@H]3CCN(C(=O)O)C3)cc2)cc2sccc21
InChIInChI=1S/C29H34N4O3S/c1-31-24-12-15-37-27(24)16-25(31)28-30-17-26(22-5-2-6-22)33(28)13-3-4-20-7-9-23(10-8-20)36-19-21-11-14-32(18-21)29(34)35/h7-10,12,15-17,21-22H,2-6,11,13-14,18-19H2,1H3,(H,34,35)/t21-/m1/s1
InChIKeyVVHQGOPWLKSJFT-OAQYLSRUSA-N
MW518.68 g/mol
LogP6.38
Rot. Bonds9

About (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 138620425) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID138620425
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESCn1c(-c2ncc(C3CCC3)n2CCCc2ccc(OC[C@@H]3CCN(C(=O)O)C3)cc2)cc2sccc21
InChIInChI=1S/C29H34N4O3S/c1-31-24-12-15-37-27(24)16-25(31)28-30-17-26(22-5-2-6-22)33(28)13-3-4-20-7-9-23(10-8-20)36-19-21-11-14-32(18-21)29(34)35/h7-10,12,15-17,21-22H,2-6,11,13-14,18-19H2,1H3,(H,34,35)/t21-/m1/s1
InChIKeyVVHQGOPWLKSJFT-OAQYLSRUSA-N
XLogP6.38
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
tert-butyl (3S)-3-[[4-[[2-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]phenyl]methoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 118931276
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
(3-methylthiophen-2-yl)-[(3R)-3-[[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42452488
(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 67537426
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-4-phenylbutane-1,2-dione
CID 91832984
(3-methylthiophen-2-yl)-[(3S)-3-[[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 51631110
(3R)-3-[[6-(4-cyanophenyl)-5-(4-methylphenyl)pyrazin-2-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 118644244
[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 166621082
[3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 45227605
[(3R)-3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 42471308

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 138620425) is (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is Cn1c(-c2ncc(C3CCC3)n2CCCc2ccc(OC[C@@H]3CCN(C(=O)O)C3)cc2)cc2sccc21.
What is the InChIKey of (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is VVHQGOPWLKSJFT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-31-24-12-15-37-27(24)16-25(31)28-30-17-26(22-5-2-6-22)33(28)13-3-4-20-7-9-23(10-8-20)36-19-21-11-14-32(18-21)29(34)35/h7-10,12,15-17,21-22H,2-6,11,13-14,18-19H2,1H3,(H,34,35)/t21-/m1/s1.
What are the key properties of (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 518.68 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[3-[5-cyclobutyl-2-(4-methylthieno[3,2-b]pyrrol-5-yl)imidazol-1-yl]propyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138620425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).