(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid

C21H28N2O6 — CID 72699262

IUPAC(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(=O)O
InChIInChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
InChIKeyLEZYKWQCDKWUNG-SJORKVTESA-N
MW404.46 g/mol
LogP1.82
Rot. Bonds8

About (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid

(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid (PubChem CID 72699262) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid
PubChem CID72699262
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(=O)O
InChIInChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1
InChIKeyLEZYKWQCDKWUNG-SJORKVTESA-N
XLogP1.82
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid?
The IUPAC name of (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid (CID 72699262) is (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCOC(=O)c1c(C)cccc1C)CC(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid?
The InChIKey is LEZYKWQCDKWUNG-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13-6-4-7-14(2)19(13)21(28)29-11-9-16(12-18(25)26)22-20(27)17-8-5-10-23(17)15(3)24/h4,6-7,16-17H,5,8-12H2,1-3H3,(H,22,27)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid?
(3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid has a molecular weight of 404.46 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-(2,6-dimethylbenzoyl)oxypentanoic acid is sourced from PubChem (CID 72699262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).