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

C26H28BrN3O4 — CID 68961547

IUPACN-[(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
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O4/c1-16(2)13-20(28-24(32)18-9-6-10-19(27)14-18)26(34)29-12-11-21-23(29)22(31)15-30(21)25(33)17-7-4-3-5-8-17/h3-10,14,16,20-21,23H,11-13,15H2,1-2H3,(H,28,32)/t20-,21?,23?/m0/s1
InChIKeyPNBHLGZBVLFJDW-ZJOBEGKPSA-N
MW526.43 g/mol
LogP3.29
Rot. Bonds6

About 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

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 (PubChem CID 68961547) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68961547
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC NameN-[(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
SMILESCC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C26H28BrN3O4/c1-16(2)13-20(28-24(32)18-9-6-10-19(27)14-18)26(34)29-12-11-21-23(29)22(31)15-30(21)25(33)17-7-4-3-5-8-17/h3-10,14,16,20-21,23H,11-13,15H2,1-2H3,(H,28,32)/t20-,21?,23?/m0/s1
InChIKeyPNBHLGZBVLFJDW-ZJOBEGKPSA-N
XLogP3.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide
CID 68958862
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-[(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]-5-phenylthiophene-2-carboxamide
CID 58640279
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]-4-piperazin-1-ylbenzamide
CID 69018783
N-[(2S)-1-[(6aS)-4-(3-methylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-bromobenzamide
CID 68961224
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 142154198
N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 58640294
N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
CID 68958118
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(4-phenoxybenzoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68957778
N-[1-[4-(3-chlorobenzoyl)-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 68965322
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridine-4-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
CID 68889958
N-[(2S)-1-[(3aR,6aS)-4-(4-methylbenzoyl)-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 58640214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1cccc(Br)c1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PNBHLGZBVLFJDW-ZJOBEGKPSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-16(2)13-20(28-24(32)18-9-6-10-19(27)14-18)26(34)29-12-11-21-23(29)22(31)15-30(21)25(33)17-7-4-3-5-8-17/h3-10,14,16,20-21,23H,11-13,15H2,1-2H3,(H,28,32)/t20-,21?,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68961547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).