tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate

C22H33N5O5 — CID 162380832

IUPACtert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C22H33N5O5/c1-10-15-16(17(23)28)18(25(9)19(29)31-21(3,4)5)27(24-15)14-11-13(2)26(12-14)20(30)32-22(6,7)8/h1,13-14H,11-12H2,2-9H3,(H2,23,28)/t13-,14+/m1/s1
InChIKeySLIDCDRTYKYZDN-KGLIPLIRSA-N
MW447.54 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 162380832) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
PubChem CID162380832
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Nametert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
SMILESC#Cc1nn([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O
InChIInChI=1S/C22H33N5O5/c1-10-15-16(17(23)28)18(25(9)19(29)31-21(3,4)5)27(24-15)14-11-13(2)26(12-14)20(30)32-22(6,7)8/h1,13-14H,11-12H2,2-9H3,(H2,23,28)/t13-,14+/m1/s1
InChIKeySLIDCDRTYKYZDN-KGLIPLIRSA-N
XLogP2.90
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate (CID 162380832) is tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate is C#Cc1nn([C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)c(N(C)C(=O)OC(C)(C)C)c1C(N)=O.
What is the InChIKey of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is SLIDCDRTYKYZDN-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-10-15-16(17(23)28)18(25(9)19(29)31-21(3,4)5)27(24-15)14-11-13(2)26(12-14)20(30)32-22(6,7)8/h1,13-14H,11-12H2,2-9H3,(H2,23,28)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 2.90, 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-[4-carbamoyl-3-ethynyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162380832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).