ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C30H39ClN2O8S — CID 122675821

IUPACethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C30H39ClN2O8S/c1-7-39-25(34)17-23-24(26(20-11-13-21(31)14-12-20)32-29(36)41-30(4,5)6)18-33(27(23)28(35)40-8-2)42(37,38)22-15-9-19(3)10-16-22/h9-16,23-24,26-27H,7-8,17-18H2,1-6H3,(H,32,36)/t23-,24+,26?,27+/m1/s1
InChIKeyQEGWZJRADDPYRX-URBLETJFSA-N
MW623.17 g/mol
LogP5.04
Rot. Bonds10

About ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 122675821) has the molecular formula C30H39ClN2O8S and a molecular weight of 623.17 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID122675821
Molecular FormulaC30H39ClN2O8S
Molecular Weight623.17 g/mol
Exact Mass622.21
IUPAC Nameethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H]1[C@@H](C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC
InChIInChI=1S/C30H39ClN2O8S/c1-7-39-25(34)17-23-24(26(20-11-13-21(31)14-12-20)32-29(36)41-30(4,5)6)18-33(27(23)28(35)40-8-2)42(37,38)22-15-9-19(3)10-16-22/h9-16,23-24,26-27H,7-8,17-18H2,1-6H3,(H,32,36)/t23-,24+,26?,27+/m1/s1
InChIKeyQEGWZJRADDPYRX-URBLETJFSA-N
XLogP5.04
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 122675821) is ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C[C@@H]1[C@@H](C(NC(=O)OC(C)(C)C)c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QEGWZJRADDPYRX-URBLETJFSA-N. The full InChI is InChI=1S/C30H39ClN2O8S/c1-7-39-25(34)17-23-24(26(20-11-13-21(31)14-12-20)32-29(36)41-30(4,5)6)18-33(27(23)28(35)40-8-2)42(37,38)22-15-9-19(3)10-16-22/h9-16,23-24,26-27H,7-8,17-18H2,1-6H3,(H,32,36)/t23-,24+,26?,27+/m1/s1.
What are the key properties of ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 623.17 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-4-[(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(2-ethoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122675821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).