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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane

C66H75BrN9O14S2+ — CID 158724162

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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane
SMILESC.CCOC(=O)Cc1cnc2c(n1)C=[C+]N2S(=O)(=O)c1ccc(C)cc1.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)CC1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C17H16N3O4S.C16H20BrNO3.CH4/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;4-8,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;1H4/q;+1;;/t24-,26+;;13-,14?;/m1.1./s1
InChIKeyIKGZSYFLCSRFNS-WPXHCKCJSA-N
MW1362.41 g/mol
LogP10.56
Rot. Bonds20

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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane

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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane (PubChem CID 158724162) has the molecular formula C66H75BrN9O14S2+ and a molecular weight of 1362.41 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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane.

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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane
PubChem CID158724162
Molecular FormulaC66H75BrN9O14S2+
Molecular Weight1362.41 g/mol
Exact Mass1360.41
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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane
SMILESC.CCOC(=O)Cc1cnc2c(n1)C=[C+]N2S(=O)(=O)c1ccc(C)cc1.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)CC1C(=O)CBr
InChIInChI=1S/C32H35N5O7S.C17H16N3O4S.C16H20BrNO3.CH4/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;4-8,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;1H4/q;+1;;/t24-,26+;;13-,14?;/m1.1./s1
InChIKeyIKGZSYFLCSRFNS-WPXHCKCJSA-N
XLogP10.56
TPSA277.07 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.41
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane 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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane?
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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane (CID 158724162) 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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane.
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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane?
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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane is C.CCOC(=O)Cc1cnc2c(n1)C=[C+]N2S(=O)(=O)c1ccc(C)cc1.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)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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane?
The InChIKey is IKGZSYFLCSRFNS-WPXHCKCJSA-N. The full InChI is InChI=1S/C32H35N5O7S.C17H16N3O4S.C16H20BrNO3.CH4/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;4-8,11H,3,10H2,1-2H3;3-7,13-14H,2,8-11H2,1H3;1H4/q;+1;;/t24-,26+;;13-,14?;/m1.1./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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane?
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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane has a molecular weight of 1362.41 g/mol, XLogP of 10.56, 20 rotatable bonds, 0 hydrogen bond donors, and 19 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 2-[5-(4-methylphenyl)sulfonyl-6H-pyrrolo[2,3-b]pyrazin-6-ylium-2-yl]acetate;methane is sourced from PubChem (CID 158724162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).