(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid

C15H21N3O5 — CID 91248974

IUPAC(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1C=C[C@H]2[C@@H]1C(=O)CN2C(=O)O
InChIInChI=1S/C15H21N3O5/c1-8(2)6-10(16-9(3)19)14(21)17-5-4-11-13(17)12(20)7-18(11)15(22)23/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t10-,11-,13+/m0/s1
InChIKeyAZPJDOLRYPNEJY-GMXVVIOVSA-N
MW323.35 g/mol
LogP0.19
Rot. Bonds4

About (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid

(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid (PubChem CID 91248974) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
PubChem CID91248974
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N1C=C[C@H]2[C@@H]1C(=O)CN2C(=O)O
InChIInChI=1S/C15H21N3O5/c1-8(2)6-10(16-9(3)19)14(21)17-5-4-11-13(17)12(20)7-18(11)15(22)23/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t10-,11-,13+/m0/s1
InChIKeyAZPJDOLRYPNEJY-GMXVVIOVSA-N
XLogP0.19
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-1-[4-[(2S)-2-acetamidopentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68958337
N-[1-[1-(2-amino-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-5-methyl-1-oxohexan-2-yl]acetamide
CID 68892574
N-[4-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)pentan-2-yl]acetamide
CID 78087226
N-[1-[4-(2-acetamidoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-aminobenzamide
CID 68890618
N-[5,5,5-trichloro-4-methyl-1-[2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-1-oxopentan-2-yl]acetamide
CID 90708039
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
N-[1-[4-(2-acetamido-2-cyclopentylacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(diethylamino)benzamide
CID 68889236
N-[1-[4-(2-acetamido-3-methylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-piperazin-1-ylbenzamide
CID 68889916
4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68888051
N-[(2S)-1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 68961547
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
CID 58640096
N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68955992

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The IUPAC name of (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid (CID 91248974) is (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The canonical SMILES for (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N1C=C[C@H]2[C@@H]1C(=O)CN2C(=O)O.
What is the InChIKey of (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
The InChIKey is AZPJDOLRYPNEJY-GMXVVIOVSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-8(2)6-10(16-9(3)19)14(21)17-5-4-11-13(17)12(20)7-18(11)15(22)23/h4-5,8,10-11,13H,6-7H2,1-3H3,(H,16,19)(H,22,23)/t10-,11-,13+/m0/s1.
What are the key properties of (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid?
(3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-[(2S)-2-acetamido-4-methylpentanoyl]-3-oxo-3a,6a-dihydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylic acid is sourced from PubChem (CID 91248974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).