(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C22H27N3O3 — CID 56746704

IUPAC(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H](C(=O)N(C)Cc2cccnc2)C[C@@](C)(C(=O)O)N1C
InChIInChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,21(27)28)25(19)4)20(26)24(3)14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,27,28)/t18-,19-,22-/m0/s1
InChIKeyAUZOIZYRJJTNBV-IPJJNNNSSA-N
MW381.48 g/mol
LogP2.88
Rot. Bonds5

About (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 56746704) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID56746704
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1[C@H]1[C@@H](C(=O)N(C)Cc2cccnc2)C[C@@](C)(C(=O)O)N1C
InChIInChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,21(27)28)25(19)4)20(26)24(3)14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,27,28)/t18-,19-,22-/m0/s1
InChIKeyAUZOIZYRJJTNBV-IPJJNNNSSA-N
XLogP2.88
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 56746704) is (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1[C@H]1[C@@H](C(=O)N(C)Cc2cccnc2)C[C@@](C)(C(=O)O)N1C.
What is the InChIKey of (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AUZOIZYRJJTNBV-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,21(27)28)25(19)4)20(26)24(3)14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,27,28)/t18-,19-,22-/m0/s1.
What are the key properties of (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56746704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).