9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate

C40H41N5O7S — CID 58010029

IUPAC9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C40H41N5O7S/c1-26-15-17-28(18-16-26)53(49,50)45-21-19-34-37(45)41-22-36(42-34)44(39(48)52-40(2,3)4)24-35(46)27-10-9-20-43(23-27)38(47)51-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33/h5-8,11-19,21-22,27,33H,9-10,20,23-25H2,1-4H3/t27-/m1/s1
InChIKeyBOARLLWBWHOKIP-HHHXNRCGSA-N
MW735.86 g/mol
LogP6.95
Rot. Bonds8

About 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate

9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58010029) has the molecular formula C40H41N5O7S and a molecular weight of 735.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
PubChem CID58010029
Molecular FormulaC40H41N5O7S
Molecular Weight735.86 g/mol
Exact Mass735.27
IUPAC Name9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)C(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C40H41N5O7S/c1-26-15-17-28(18-16-26)53(49,50)45-21-19-34-37(45)41-22-36(42-34)44(39(48)52-40(2,3)4)24-35(46)27-10-9-20-43(23-27)38(47)51-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33/h5-8,11-19,21-22,27,33H,9-10,20,23-25H2,1-4H3/t27-/m1/s1
InChIKeyBOARLLWBWHOKIP-HHHXNRCGSA-N
XLogP6.95
TPSA141.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.86
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (CID 58010029) is 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)[C@@H]4CCCN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)C(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?
The InChIKey is BOARLLWBWHOKIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H41N5O7S/c1-26-15-17-28(18-16-26)53(49,50)45-21-19-34-37(45)41-22-36(42-34)44(39(48)52-40(2,3)4)24-35(46)27-10-9-20-43(23-27)38(47)51-25-33-31-13-7-5-11-29(31)30-12-6-8-14-32(30)33/h5-8,11-19,21-22,27,33H,9-10,20,23-25H2,1-4H3/t27-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?
9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate has a molecular weight of 735.86 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3R)-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).