benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate

C55H59N9O9S — CID 159434662

IUPACbenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=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]1c1cnc2ccc3[nH]ccc3n12
InChIInChI=1S/C32H35N5O7S.C23H24N4O2/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;1-2-17-13-26(23(28)29-15-16-6-4-3-5-7-16)14-18(17)21-12-25-22-9-8-19-20(27(21)22)10-11-24-19/h6-17,24,26H,4-5,18-21H2,1-3H3;3-12,17-18,24H,2,13-15H2,1H3/t24-,26+;17-,18+/m11/s1
InChIKeyLRKSVIQVTKVXBO-YVFUOWCZSA-N
MW1022.20 g/mol
LogP9.38
Rot. Bonds14

About benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate

benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate (PubChem CID 159434662) has the molecular formula C55H59N9O9S and a molecular weight of 1022.20 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate
PubChem CID159434662
Molecular FormulaC55H59N9O9S
Molecular Weight1022.20 g/mol
Exact Mass1021.42
IUPAC Namebenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=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]1c1cnc2ccc3[nH]ccc3n12
InChIInChI=1S/C32H35N5O7S.C23H24N4O2/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;1-2-17-13-26(23(28)29-15-16-6-4-3-5-7-16)14-18(17)21-12-25-22-9-8-19-20(27(21)22)10-11-24-19/h6-17,24,26H,4-5,18-21H2,1-3H3;3-12,17-18,24H,2,13-15H2,1H3/t24-,26+;17-,18+/m11/s1
InChIKeyLRKSVIQVTKVXBO-YVFUOWCZSA-N
XLogP9.38
TPSA203.63 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.20
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate (CID 159434662) is benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate is 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]1c1cnc2ccc3[nH]ccc3n12.
What is the InChIKey of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate?
The InChIKey is LRKSVIQVTKVXBO-YVFUOWCZSA-N. The full InChI is InChI=1S/C32H35N5O7S.C23H24N4O2/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;1-2-17-13-26(23(28)29-15-16-6-4-3-5-7-16)14-18(17)21-12-25-22-9-8-19-20(27(21)22)10-11-24-19/h6-17,24,26H,4-5,18-21H2,1-3H3;3-12,17-18,24H,2,13-15H2,1H3/t24-,26+;17-,18+/m11/s1.
What are the key properties of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate has a molecular weight of 1022.20 g/mol, XLogP of 9.38, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3S,4R)-3-ethyl-4-(1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159434662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).