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

C65H72BrN9O14S2 — CID 158080559

IUPACbenzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C17H17N3O4S.C16H20BrNO3/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25;1-3-24-16(21)10-13-11-18-17-15(19-13)8-9-20(17)25(22,23)14-6-4-12(2)5-7-14;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3/t24-,26+;;13-,14+/m1.1/s1
InChIKeyFMXBVVJTRSHGPK-FSZCVFSTSA-N
MW1347.38 g/mol
LogP10.13
Rot. Bonds20

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

benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate (PubChem CID 158080559) has the molecular formula C65H72BrN9O14S2 and a molecular weight of 1347.38 g/mol. Its IUPAC name is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
PubChem CID158080559
Molecular FormulaC65H72BrN9O14S2
Molecular Weight1347.38 g/mol
Exact Mass1345.38
IUPAC Namebenzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate
SMILESCCOC(=O)Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C17H17N3O4S.C16H20BrNO3/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25;1-3-24-16(21)10-13-11-18-17-15(19-13)8-9-20(17)25(22,23)14-6-4-12(2)5-7-14;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3/t24-,26+;;13-,14+/m1.1/s1
InChIKeyFMXBVVJTRSHGPK-FSZCVFSTSA-N
XLogP10.13
TPSA278.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.38
LogP ≤ 510.13
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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate (CID 158080559) is benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate is CCOC(=O)Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)CBr.
What is the InChIKey of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
The InChIKey is FMXBVVJTRSHGPK-FSZCVFSTSA-N. The full InChI is InChI=1S/C32H35N5O7S.C17H17N3O4S.C16H20BrNO3/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25;1-3-24-16(21)10-13-11-18-17-15(19-13)8-9-20(17)25(22,23)14-6-4-12(2)5-7-14;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;4-9,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3/t24-,26+;;13-,14+/m1.1/s1.
What are the key properties of benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate?
benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate has a molecular weight of 1347.38 g/mol, XLogP of 10.13, 20 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 (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate is sourced from PubChem (CID 158080559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).