tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C22H34BrN5O5 — CID 164780154

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN5O5/c1-20(2,3)32-18(29)26(10)17-15(24-9)16(23)25-28(17)13-11-14(22(7,8)31)27(12-13)19(30)33-21(4,5)6/h13-14,31H,11-12H2,1-8,10H3/t13-,14+/m0/s1
InChIKeyDENWZGYHKCXBOK-UONOGXRCSA-N
MW528.45 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164780154) has the molecular formula C22H34BrN5O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID164780154
Molecular FormulaC22H34BrN5O5
Molecular Weight528.45 g/mol
Exact Mass527.17
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34BrN5O5/c1-20(2,3)32-18(29)26(10)17-15(24-9)16(23)25-28(17)13-11-14(22(7,8)31)27(12-13)19(30)33-21(4,5)6/h13-14,31H,11-12H2,1-8,10H3/t13-,14+/m0/s1
InChIKeyDENWZGYHKCXBOK-UONOGXRCSA-N
XLogP4.89
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 164780154) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is [C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is DENWZGYHKCXBOK-UONOGXRCSA-N. The full InChI is InChI=1S/C22H34BrN5O5/c1-20(2,3)32-18(29)26(10)17-15(24-9)16(23)25-28(17)13-11-14(22(7,8)31)27(12-13)19(30)33-21(4,5)6/h13-14,31H,11-12H2,1-8,10H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).