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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C55H62N10O9S2 — CID 157494024

IUPACbenzyl (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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[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.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C34H39N5O7S.C21H23N5O2S/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;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h7-18,25,27H,6,19-22H2,1-5H3;4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t25-,27+;15-,17+/m11/s1
InChIKeyBXPMVYPGAYLLKW-GMDZEBJESA-N
MW1071.30 g/mol
LogP8.52
Rot. Bonds13

About 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 157494024) has the molecular formula C55H62N10O9S2 and a molecular weight of 1071.30 g/mol. Its IUPAC name is 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Namebenzyl (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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID157494024
Molecular FormulaC55H62N10O9S2
Molecular Weight1071.30 g/mol
Exact Mass1070.41
IUPAC Namebenzyl (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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[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.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C34H39N5O7S.C21H23N5O2S/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;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h7-18,25,27H,6,19-22H2,1-5H3;4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t25-,27+;15-,17+/m11/s1
InChIKeyBXPMVYPGAYLLKW-GMDZEBJESA-N
XLogP8.52
TPSA222.29 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.30
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 157494024) is 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is 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.CC[C@@H]1CNC[C@@H]1c1cnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is BXPMVYPGAYLLKW-GMDZEBJESA-N. The full InChI is InChI=1S/C34H39N5O7S.C21H23N5O2S/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;1-3-15-10-22-11-17(15)19-12-23-20-13-24-21-18(26(19)20)8-9-25(21)29(27,28)16-6-4-14(2)5-7-16/h7-18,25,27H,6,19-22H2,1-5H3;4-9,12-13,15,17,22H,3,10-11H2,1-2H3/t25-,27+;15-,17+/m11/s1.
What are the key properties of 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 1071.30 g/mol, XLogP of 8.52, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 157494024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).