N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C23H32N4O4 — CID 67608112

IUPACN-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)=CN2C(C)=O)C(C)C
InChIInChI=1S/C23H32N4O4/c1-14(2)20(25-22(29)15(3)24-5)23(30)26-12-11-18-21(26)19(13-27(18)16(4)28)31-17-9-7-6-8-10-17/h6-10,13-15,18,20-21,24H,11-12H2,1-5H3,(H,25,29)
InChIKeyZZJDIEBFRZHYBJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.49
Rot. Bonds7

About N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 67608112) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID67608112
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)=CN2C(C)=O)C(C)C
InChIInChI=1S/C23H32N4O4/c1-14(2)20(25-22(29)15(3)24-5)23(30)26-12-11-18-21(26)19(13-27(18)16(4)28)31-17-9-7-6-8-10-17/h6-10,13-15,18,20-21,24H,11-12H2,1-5H3,(H,25,29)
InChIKeyZZJDIEBFRZHYBJ-UHFFFAOYSA-N
XLogP1.49
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
CID 67517485
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
N-[1-[6-(3,4-difluorophenoxy)-4-methylsulfonyl-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608156
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
CID 59679717
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911822
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]benzamide
CID 59679684

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 67608112) is N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCC2C1C(Oc1ccccc1)=CN2C(C)=O)C(C)C.
What is the InChIKey of N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ZZJDIEBFRZHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-14(2)20(25-22(29)15(3)24-5)23(30)26-12-11-18-21(26)19(13-27(18)16(4)28)31-17-9-7-6-8-10-17/h6-10,13-15,18,20-21,24H,11-12H2,1-5H3,(H,25,29).
What are the key properties of N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 428.53 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67608112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).