[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid

C36H37N5O5S — CID 67998698

IUPAC[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)C(=O)O)cnc32)cc1
InChIInChI=1S/C36H37N5O5S/c1-25-13-15-30(16-14-25)47(45,46)41-18-17-32-35(41)37-21-34(38-32)40(36(43)44)24-33(42)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,26,29,31H,19-20,22-24H2,1-2H3,(H,43,44)
InChIKeyQCVZXJQDJVIQNM-UHFFFAOYSA-N
MW651.79 g/mol
LogP6.15
Rot. Bonds11

About [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid

[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid (PubChem CID 67998698) has the molecular formula C36H37N5O5S and a molecular weight of 651.79 g/mol. Its IUPAC name is [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
PubChem CID67998698
Molecular FormulaC36H37N5O5S
Molecular Weight651.79 g/mol
Exact Mass651.25
IUPAC Name[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)C(=O)O)cnc32)cc1
InChIInChI=1S/C36H37N5O5S/c1-25-13-15-30(16-14-25)47(45,46)41-18-17-32-35(41)37-21-34(38-32)40(36(43)44)24-33(42)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,26,29,31H,19-20,22-24H2,1-2H3,(H,43,44)
InChIKeyQCVZXJQDJVIQNM-UHFFFAOYSA-N
XLogP6.15
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.79
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The IUPAC name of [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid (CID 67998698) is [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid.
What is the SMILES notation for [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The canonical SMILES for [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CC(N(Cc5ccccc5)Cc5ccccc5)CC4C)C(=O)O)cnc32)cc1.
What is the InChIKey of [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The InChIKey is QCVZXJQDJVIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5S/c1-25-13-15-30(16-14-25)47(45,46)41-18-17-32-35(41)37-21-34(38-32)40(36(43)44)24-33(42)31-20-29(19-26(31)2)39(22-27-9-5-3-6-10-27)23-28-11-7-4-8-12-28/h3-18,21,26,29,31H,19-20,22-24H2,1-2H3,(H,43,44).
What are the key properties of [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
[2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid has a molecular weight of 651.79 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dibenzylamino)-2-methylcyclopentyl]-2-oxoethyl]-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamic acid is sourced from PubChem (CID 67998698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).