1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone

C35H37N5O3S — CID 67998549

IUPAC1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4C[C@H](N(Cc5ccccc5)Cc5ccccc5)C[C@@H]4C)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)37-22-34(38-32)36-21-33(41)31-20-29(19-26(31)2)39(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28/h3-18,22,26,29,31H,19-21,23-24H2,1-2H3,(H,36,38)/t26-,29+,31-/m0/s1
InChIKeyYKQKWXIESRETLO-RSGWKFRKSA-N
MW607.78 g/mol
LogP6.07
Rot. Bonds11

About 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone

1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone (PubChem CID 67998549) has the molecular formula C35H37N5O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
PubChem CID67998549
Molecular FormulaC35H37N5O3S
Molecular Weight607.78 g/mol
Exact Mass607.26
IUPAC Name1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4C[C@H](N(Cc5ccccc5)Cc5ccccc5)C[C@@H]4C)cnc32)cc1
InChIInChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)37-22-34(38-32)36-21-33(41)31-20-29(19-26(31)2)39(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28/h3-18,22,26,29,31H,19-21,23-24H2,1-2H3,(H,36,38)/t26-,29+,31-/m0/s1
InChIKeyYKQKWXIESRETLO-RSGWKFRKSA-N
XLogP6.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The IUPAC name of 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone (CID 67998549) is 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone.
What is the SMILES notation for 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The canonical SMILES for 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4C[C@H](N(Cc5ccccc5)Cc5ccccc5)C[C@@H]4C)cnc32)cc1.
What is the InChIKey of 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
The InChIKey is YKQKWXIESRETLO-RSGWKFRKSA-N. The full InChI is InChI=1S/C35H37N5O3S/c1-25-13-15-30(16-14-25)44(42,43)40-18-17-32-35(40)37-22-34(38-32)36-21-33(41)31-20-29(19-26(31)2)39(23-27-9-5-3-6-10-27)24-28-11-7-4-8-12-28/h3-18,22,26,29,31H,19-21,23-24H2,1-2H3,(H,36,38)/t26-,29+,31-/m0/s1.
What are the key properties of 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone?
1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone has a molecular weight of 607.78 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-4-(dibenzylamino)-2-methylcyclopentyl]-2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]ethanone is sourced from PubChem (CID 67998549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).