[(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

C26H38N6O6S — CID 164837590

IUPAC[(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
SMILESC=CC[C@H]1CN(S(=O)(=O)N(CC)C2CN(C(=O)OC(C)(C)C)C2)C[C@@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H38N6O6S/c1-7-12-21-15-31(18-26(21,28-29-27)23(33)37-19(3)20-13-10-9-11-14-20)39(35,36)32(8-2)22-16-30(17-22)24(34)38-25(4,5)6/h7,9-11,13-14,19,21-22H,1,8,12,15-18H2,2-6H3/t19-,21+,26+/m1/s1
InChIKeyLNZZWXMQOGIFDO-DYRZZGSRSA-N
MW562.69 g/mol
LogP4.03
Rot. Bonds10

About [(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

[(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 (PubChem CID 164837590) has the molecular formula C26H38N6O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164837590
Molecular FormulaC26H38N6O6S
Molecular Weight562.69 g/mol
Exact Mass562.26
IUPAC Name[(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
SMILESC=CC[C@H]1CN(S(=O)(=O)N(CC)C2CN(C(=O)OC(C)(C)C)C2)C[C@@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C26H38N6O6S/c1-7-12-21-15-31(18-26(21,28-29-27)23(33)37-19(3)20-13-10-9-11-14-20)39(35,36)32(8-2)22-16-30(17-22)24(34)38-25(4,5)6/h7,9-11,13-14,19,21-22H,1,8,12,15-18H2,2-6H3/t19-,21+,26+/m1/s1
InChIKeyLNZZWXMQOGIFDO-DYRZZGSRSA-N
XLogP4.03
TPSA145.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775333
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
(3aR,4S,5S,6aR)-5-azido-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 155761166
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155056332
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
CID 134961092

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@H]1CN(S(=O)(=O)N(CC)C2CN(C(=O)OC(C)(C)C)C2)C[C@@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is LNZZWXMQOGIFDO-DYRZZGSRSA-N. The full InChI is InChI=1S/C26H38N6O6S/c1-7-12-21-15-31(18-26(21,28-29-27)23(33)37-19(3)20-13-10-9-11-14-20)39(35,36)32(8-2)22-16-30(17-22)24(34)38-25(4,5)6/h7,9-11,13-14,19,21-22H,1,8,12,15-18H2,2-6H3/t19-,21+,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 562.69 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164837590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).