(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid

C22H22N2O5 — CID 163379337

IUPAC(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C22H22N2O5/c1-13-20(21(25)24-15-9-18(22(26)27)23-11-15)17-10-16(7-8-19(17)29-13)28-12-14-5-3-2-4-6-14/h2-8,10,15,18,23H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t15-,18+/m1/s1
InChIKeyQKTCBLYOYGXUCM-QAPCUYQASA-N
MW394.43 g/mol
LogP2.87
Rot. Bonds6

About (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 163379337) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID163379337
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C22H22N2O5/c1-13-20(21(25)24-15-9-18(22(26)27)23-11-15)17-10-16(7-8-19(17)29-13)28-12-14-5-3-2-4-6-14/h2-8,10,15,18,23H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t15-,18+/m1/s1
InChIKeyQKTCBLYOYGXUCM-QAPCUYQASA-N
XLogP2.87
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid (CID 163379337) is (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is QKTCBLYOYGXUCM-QAPCUYQASA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-20(21(25)24-15-9-18(22(26)27)23-11-15)17-10-16(7-8-19(17)29-13)28-12-14-5-3-2-4-6-14/h2-8,10,15,18,23H,9,11-12H2,1H3,(H,24,25)(H,26,27)/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163379337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).