tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C22H33N3O7S2 — CID 87324390

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C(=O)C1CC(S)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7S2/c1-21(2,3)31-19(27)24-13-15(33)11-17(24)18(26)25(20(28)32-22(4,5)6)12-14-7-9-16(10-8-14)34(23,29)30/h7-10,15,17,33H,11-13H2,1-6H3,(H2,23,29,30)
InChIKeyQNPIMHCKLFVCQN-UHFFFAOYSA-N
MW515.65 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 87324390) has the molecular formula C22H33N3O7S2 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID87324390
Molecular FormulaC22H33N3O7S2
Molecular Weight515.65 g/mol
Exact Mass515.18
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C(=O)C1CC(S)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7S2/c1-21(2,3)31-19(27)24-13-15(33)11-17(24)18(26)25(20(28)32-22(4,5)6)12-14-7-9-16(10-8-14)34(23,29)30/h7-10,15,17,33H,11-13H2,1-6H3,(H2,23,29,30)
InChIKeyQNPIMHCKLFVCQN-UHFFFAOYSA-N
XLogP2.91
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 87324390) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C(=O)C1CC(S)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is QNPIMHCKLFVCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7S2/c1-21(2,3)31-19(27)24-13-15(33)11-17(24)18(26)25(20(28)32-22(4,5)6)12-14-7-9-16(10-8-14)34(23,29)30/h7-10,15,17,33H,11-13H2,1-6H3,(H2,23,29,30).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-sulfamoylphenyl)methyl]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 87324390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).