(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

C24H30ClN7O6S — CID 25174869

IUPAC(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CSCC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C17H17ClN6O3.C7H13NO3S/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-5(9)8-6(7(10)11)3-4-12-2/h2-5,10,16H,6-9H2,1H3;6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t16-;6-/m01/s1
InChIKeyNXSWKSHACSEMPV-RHMQLJQJSA-N
MW580.07 g/mol
LogP1.90
Rot. Bonds7

About (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate

(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 25174869) has the molecular formula C24H30ClN7O6S and a molecular weight of 580.07 g/mol. Its IUPAC name is (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
PubChem CID25174869
Molecular FormulaC24H30ClN7O6S
Molecular Weight580.07 g/mol
Exact Mass579.17
IUPAC Name(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CSCC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C17H17ClN6O3.C7H13NO3S/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-5(9)8-6(7(10)11)3-4-12-2/h2-5,10,16H,6-9H2,1H3;6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t16-;6-/m01/s1
InChIKeyNXSWKSHACSEMPV-RHMQLJQJSA-N
XLogP1.90
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.07
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate 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 (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate (CID 25174869) is (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1.CSCC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is NXSWKSHACSEMPV-RHMQLJQJSA-N. The full InChI is InChI=1S/C17H17ClN6O3.C7H13NO3S/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12;1-5(9)8-6(7(10)11)3-4-12-2/h2-5,10,16H,6-9H2,1H3;6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t16-;6-/m01/s1.
What are the key properties of (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate?
(2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 580.07 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-4-methylsulfanylbutanoic acid;[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 25174869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).