(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid

C24H37N3O4 — CID 23384403

IUPAC(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)C[C@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C24H37N3O4/c1-6-17(7-2)13-20(25-16(3)28)22-19(23(29)26(4)5)14-21(24(30)31)27(22)15-18-11-9-8-10-12-18/h8-12,17,19-22H,6-7,13-15H2,1-5H3,(H,25,28)(H,30,31)/t19-,20+,21-,22-/m1/s1
InChIKeySWEHFSNJPRTDSN-CIAFKFPVSA-N
MW431.58 g/mol
LogP2.75
Rot. Bonds10

About (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23384403) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23384403
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Name(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)C[C@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C24H37N3O4/c1-6-17(7-2)13-20(25-16(3)28)22-19(23(29)26(4)5)14-21(24(30)31)27(22)15-18-11-9-8-10-12-18/h8-12,17,19-22H,6-7,13-15H2,1-5H3,(H,25,28)(H,30,31)/t19-,20+,21-,22-/m1/s1
InChIKeySWEHFSNJPRTDSN-CIAFKFPVSA-N
XLogP2.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23384403) is (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid is CCC(CC)C[C@H](NC(C)=O)[C@H]1[C@H](C(=O)N(C)C)C[C@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SWEHFSNJPRTDSN-CIAFKFPVSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-6-17(7-2)13-20(25-16(3)28)22-19(23(29)26(4)5)14-21(24(30)31)27(22)15-18-11-9-8-10-12-18/h8-12,17,19-22H,6-7,13-15H2,1-5H3,(H,25,28)(H,30,31)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 431.58 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23384403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).