2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one

C19H27N3O3 — CID 142671545

IUPAC2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one
SMILESCC(C)CC(N)C(=O)N1CCC2C1[C@@H](O)CN2C(=O)c1ccccc1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-14(20)19(25)21-9-8-15-17(21)16(23)11-22(15)18(24)13-6-4-3-5-7-13/h3-7,12,14-17,23H,8-11,20H2,1-2H3/t14?,15?,16-,17?/m0/s1
InChIKeyAJPSKJWLQVOZCQ-PYCMUAIMSA-N
MW345.44 g/mol
LogP0.85
Rot. Bonds4

About 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one

2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one (PubChem CID 142671545) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one
PubChem CID142671545
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one
SMILESCC(C)CC(N)C(=O)N1CCC2C1[C@@H](O)CN2C(=O)c1ccccc1
InChIInChI=1S/C19H27N3O3/c1-12(2)10-14(20)19(25)21-9-8-15-17(21)16(23)11-22(15)18(24)13-6-4-3-5-7-13/h3-7,12,14-17,23H,8-11,20H2,1-2H3/t14?,15?,16-,17?/m0/s1
InChIKeyAJPSKJWLQVOZCQ-PYCMUAIMSA-N
XLogP0.85
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbothioic S-acid
CID 91475591
(2-propan-2-yloxyphenyl) (3aR,6S,6aS)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 68957638
(2S)-2-amino-1-(4-benzoylpiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119699780
(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride
CID 68680654
2-amino-1-(2,4-dimethylpiperidin-1-yl)-4-methylpentan-1-one
CID 62331604
(2S)-2-amino-1-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 124681873
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235
2-amino-4-methyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentan-1-one
CID 54871473
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-methylpentan-1-one
CID 110909501
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
tert-butyl (6aS)-4-benzoyl-1-[(2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylpentanoyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2-carboxylate
CID 68961238

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one (CID 142671545) is 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one is CC(C)CC(N)C(=O)N1CCC2C1[C@@H](O)CN2C(=O)c1ccccc1.
What is the InChIKey of 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one?
The InChIKey is AJPSKJWLQVOZCQ-PYCMUAIMSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)10-14(20)19(25)21-9-8-15-17(21)16(23)11-22(15)18(24)13-6-4-3-5-7-13/h3-7,12,14-17,23H,8-11,20H2,1-2H3/t14?,15?,16-,17?/m0/s1.
What are the key properties of 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one?
2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one has a molecular weight of 345.44 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(6S)-4-benzoyl-6-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 142671545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).