benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate

C28H29N5O5S — CID 86678521

IUPACbenzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)cnc32)cc1
InChIInChI=1S/C28H29N5O5S/c1-19-8-10-22(11-9-19)39(36,37)33-13-12-24-27(33)30-15-26(31-24)29-14-25(34)23-17-32(16-20(23)2)28(35)38-18-21-6-4-3-5-7-21/h3-13,15,20,23H,14,16-18H2,1-2H3,(H,29,31)/t20-,23+/m1/s1
InChIKeyKHWIKUDBYJNUAE-OFNKIYASSA-N
MW547.64 g/mol
LogP3.86
Rot. Bonds8

About benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate

benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate (PubChem CID 86678521) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate
PubChem CID86678521
Molecular FormulaC28H29N5O5S
Molecular Weight547.64 g/mol
Exact Mass547.19
IUPAC Namebenzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)cnc32)cc1
InChIInChI=1S/C28H29N5O5S/c1-19-8-10-22(11-9-19)39(36,37)33-13-12-24-27(33)30-15-26(31-24)29-14-25(34)23-17-32(16-20(23)2)28(35)38-18-21-6-4-3-5-7-21/h3-13,15,20,23H,14,16-18H2,1-2H3,(H,29,31)/t20-,23+/m1/s1
InChIKeyKHWIKUDBYJNUAE-OFNKIYASSA-N
XLogP3.86
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate (CID 86678521) is benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(NCC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)cnc32)cc1.
What is the InChIKey of benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is KHWIKUDBYJNUAE-OFNKIYASSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-19-8-10-22(11-9-19)39(36,37)33-13-12-24-27(33)30-15-26(31-24)29-14-25(34)23-17-32(16-20(23)2)28(35)38-18-21-6-4-3-5-7-21/h3-13,15,20,23H,14,16-18H2,1-2H3,(H,29,31)/t20-,23+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86678521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).