benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

C64H71BrN10O14S2 — CID 158402831

IUPACbenzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)CC1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C16H20BrNO3.C16H16N4O4S/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;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12;1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;3-7,13-14H,2,8-11H2,1H3;4-10H,3H2,1-2H3,(H,18,19,21)/t24-,26+;13-,14?;/m11./s1
InChIKeyGYHULOGDSGBROI-FJTCQXOSSA-N
MW1348.37 g/mol
LogP10.59
Rot. Bonds19

About benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate

benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 158402831) has the molecular formula C64H71BrN10O14S2 and a molecular weight of 1348.37 g/mol. Its IUPAC name is benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID158402831
Molecular FormulaC64H71BrN10O14S2
Molecular Weight1348.37 g/mol
Exact Mass1346.38
IUPAC Namebenzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)CC1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C16H20BrNO3.C16H16N4O4S/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;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12;1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;3-7,13-14H,2,8-11H2,1H3;4-10H,3H2,1-2H3,(H,18,19,21)/t24-,26+;13-,14?;/m11./s1
InChIKeyGYHULOGDSGBROI-FJTCQXOSSA-N
XLogP10.59
TPSA290.79 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.37
LogP ≤ 510.59
H-Bond Donors ≤ 51
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 (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 158402831) is benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CCOC(=O)Nc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1.CC[C@@H]1CN(C(=O)OCc2ccccc2)CC1C(=O)CBr.
What is the InChIKey of benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is GYHULOGDSGBROI-FJTCQXOSSA-N. The full InChI is InChI=1S/C32H35N5O7S.C16H20BrNO3.C16H16N4O4S/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;1-2-13-9-18(10-14(13)15(19)8-17)16(20)21-11-12-6-4-3-5-7-12;1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h6-17,24,26H,4-5,18-21H2,1-3H3;3-7,13-14H,2,8-11H2,1H3;4-10H,3H2,1-2H3,(H,18,19,21)/t24-,26+;13-,14?;/m11./s1.
What are the key properties of benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate?
benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 1348.37 g/mol, XLogP of 10.59, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 158402831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).