benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

C22H32N6O6S — CID 175774895

IUPACbenzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N6O6S/c1-5-9-18-14-28(35(31,32)25-13-12-24-20(30)34-21(2,3)4)16-22(18,26-27-23)19(29)33-15-17-10-7-6-8-11-17/h5-8,10-11,18,25H,1,9,12-16H2,2-4H3,(H,24,30)/t18-,22-/m1/s1
InChIKeyLIVAEDGJLBQRSG-XMSQKQJNSA-N
MW508.60 g/mol
LogP2.65
Rot. Bonds11

About benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 175774895) has the molecular formula C22H32N6O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID175774895
Molecular FormulaC22H32N6O6S
Molecular Weight508.60 g/mol
Exact Mass508.21
IUPAC Namebenzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C22H32N6O6S/c1-5-9-18-14-28(35(31,32)25-13-12-24-20(30)34-21(2,3)4)16-22(18,26-27-23)19(29)33-15-17-10-7-6-8-11-17/h5-8,10-11,18,25H,1,9,12-16H2,2-4H3,(H,24,30)/t18-,22-/m1/s1
InChIKeyLIVAEDGJLBQRSG-XMSQKQJNSA-N
XLogP2.65
TPSA162.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate
CID 155056221
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590
iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627341
benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
CID 155204762
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 174193171

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (CID 175774895) is benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@@H]1CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@]1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is LIVAEDGJLBQRSG-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H32N6O6S/c1-5-9-18-14-28(35(31,32)25-13-12-24-20(30)34-21(2,3)4)16-22(18,26-27-23)19(29)33-15-17-10-7-6-8-11-17/h5-8,10-11,18,25H,1,9,12-16H2,2-4H3,(H,24,30)/t18-,22-/m1/s1.
What are the key properties of benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 175774895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).