(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid

C27H34N2O6 — CID 10227798

IUPAC(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Cc2cc(C)c(O[C@@H]3CN[C@H](C(=O)O)C3)c(C)c2)cc(C)c1O[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C27H34N2O6/c1-14-5-18(6-15(2)24(14)34-20-10-22(26(30)31)28-12-20)9-19-7-16(3)25(17(4)8-19)35-21-11-23(27(32)33)29-13-21/h5-8,20-23,28-29H,9-13H2,1-4H3,(H,30,31)(H,32,33)/t20-,21-,22-,23-/m0/s1
InChIKeyWCWJQVDSLVZLFK-MLCQCVOFSA-N
MW482.58 g/mol
LogP2.90
Rot. Bonds8

About (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid (PubChem CID 10227798) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid
PubChem CID10227798
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Cc2cc(C)c(O[C@@H]3CN[C@H](C(=O)O)C3)c(C)c2)cc(C)c1O[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C27H34N2O6/c1-14-5-18(6-15(2)24(14)34-20-10-22(26(30)31)28-12-20)9-19-7-16(3)25(17(4)8-19)35-21-11-23(27(32)33)29-13-21/h5-8,20-23,28-29H,9-13H2,1-4H3,(H,30,31)(H,32,33)/t20-,21-,22-,23-/m0/s1
InChIKeyWCWJQVDSLVZLFK-MLCQCVOFSA-N
XLogP2.90
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid (CID 10227798) is (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid is Cc1cc(Cc2cc(C)c(O[C@@H]3CN[C@H](C(=O)O)C3)c(C)c2)cc(C)c1O[C@@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is WCWJQVDSLVZLFK-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-14-5-18(6-15(2)24(14)34-20-10-22(26(30)31)28-12-20)9-19-7-16(3)25(17(4)8-19)35-21-11-23(27(32)33)29-13-21/h5-8,20-23,28-29H,9-13H2,1-4H3,(H,30,31)(H,32,33)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10227798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).