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

C33H37N5O7S — CID 86678520

IUPACbenzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C33H37N5O7S/c1-22-11-13-25(14-12-22)46(42,43)38-16-15-27-30(38)34-17-29(35-27)37(32(41)45-33(3,4)5)20-28(39)26-19-36(18-23(26)2)31(40)44-21-24-9-7-6-8-10-24/h6-17,23,26H,18-21H2,1-5H3/t23-,26+/m1/s1
InChIKeyBCSWYGFMWFZMKF-BVAGGSTKSA-N
MW647.75 g/mol
LogP5.19
Rot. Bonds8

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

benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate (PubChem CID 86678520) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate
PubChem CID86678520
Molecular FormulaC33H37N5O7S
Molecular Weight647.75 g/mol
Exact Mass647.24
IUPAC Namebenzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C33H37N5O7S/c1-22-11-13-25(14-12-22)46(42,43)38-16-15-27-30(38)34-17-29(35-27)37(32(41)45-33(3,4)5)20-28(39)26-19-36(18-23(26)2)31(40)44-21-24-9-7-6-8-10-24/h6-17,23,26H,18-21H2,1-5H3/t23-,26+/m1/s1
InChIKeyBCSWYGFMWFZMKF-BVAGGSTKSA-N
XLogP5.19
TPSA141.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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]-[(2-methylpropan-2-yl)oxycarbonyl]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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate (CID 86678520) is benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]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]-[(2-methylpropan-2-yl)oxycarbonyl]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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@H]4CN(C(=O)OCc5ccccc5)C[C@H]4C)C(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is BCSWYGFMWFZMKF-BVAGGSTKSA-N. The full InChI is InChI=1S/C33H37N5O7S/c1-22-11-13-25(14-12-22)46(42,43)38-16-15-27-30(38)34-17-29(35-27)37(32(41)45-33(3,4)5)20-28(39)26-19-36(18-23(26)2)31(40)44-21-24-9-7-6-8-10-24/h6-17,23,26H,18-21H2,1-5H3/t23-,26+/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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-methyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 647.75 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86678520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).