benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate

C69H80BrN9O14S2 — CID 158988078

IUPACbenzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.Cc1ccc(S(=O)(=O)n2ccc3nc(CC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C34H39N5O7S.C19H21N3O4S.C16H20BrNO3/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26;1-13-5-7-15(8-6-13)27(24,25)22-10-9-16-18(22)20-12-14(21-16)11-17(23)26-19(2,3)4;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h7-18,25,27H,6,19-22H2,1-5H3;5-10,12H,11H2,1-4H3;3-7,13-14H,2,8-11H2,1H3/t25-,27+;;13-,14+/m1.1/s1
InChIKeyJPVABBDGSATFRD-LSZAKITBSA-N
MW1403.49 g/mol
LogP11.69
Rot. Bonds18

About benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate

benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate (PubChem CID 158988078) has the molecular formula C69H80BrN9O14S2 and a molecular weight of 1403.49 g/mol. Its IUPAC name is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
PubChem CID158988078
Molecular FormulaC69H80BrN9O14S2
Molecular Weight1403.49 g/mol
Exact Mass1401.44
IUPAC Namebenzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
SMILESCC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.Cc1ccc(S(=O)(=O)n2ccc3nc(CC(=O)OC(C)(C)C)cnc32)cc1
InChIInChI=1S/C34H39N5O7S.C19H21N3O4S.C16H20BrNO3/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26;1-13-5-7-15(8-6-13)27(24,25)22-10-9-16-18(22)20-12-14(21-16)11-17(23)26-19(2,3)4;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h7-18,25,27H,6,19-22H2,1-5H3;5-10,12H,11H2,1-4H3;3-7,13-14H,2,8-11H2,1H3/t25-,27+;;13-,14+/m1.1/s1
InChIKeyJPVABBDGSATFRD-LSZAKITBSA-N
XLogP11.69
TPSA278.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.49
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
The IUPAC name of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate (CID 158988078) is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate.
What is the SMILES notation for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
The canonical SMILES for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate is CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CN(C(=O)OC(C)(C)C)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.Cc1ccc(S(=O)(=O)n2ccc3nc(CC(=O)OC(C)(C)C)cnc32)cc1.
What is the InChIKey of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
The InChIKey is JPVABBDGSATFRD-LSZAKITBSA-N. The full InChI is InChI=1S/C34H39N5O7S.C19H21N3O4S.C16H20BrNO3/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26;1-13-5-7-15(8-6-13)27(24,25)22-10-9-16-18(22)20-12-14(21-16)11-17(23)26-19(2,3)4;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h7-18,25,27H,6,19-22H2,1-5H3;5-10,12H,11H2,1-4H3;3-7,13-14H,2,8-11H2,1H3/t25-,27+;;13-,14+/m1.1/s1.
What are the key properties of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate has a molecular weight of 1403.49 g/mol, XLogP of 11.69, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate is sourced from PubChem (CID 158988078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).