tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

C36H50N4O4Si — CID 66924459

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn43)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C36H50N4O4Si/c1-35(2,3)43-34(42)39-29(19-20-30(39)32(26-12-10-9-11-13-26)44-45(7,8)36(4,5)6)24-25-14-16-27(17-15-25)38-33(41)31-21-18-28-22-23-37-40(28)31/h9-17,22-23,29-32H,18-21,24H2,1-8H3,(H,38,41)/t29-,30+,31-,32+/m0/s1
InChIKeyIKZCCSNUZLCJKG-MLMSKLGMSA-N
MW630.91 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 66924459) has the molecular formula C36H50N4O4Si and a molecular weight of 630.91 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID66924459
Molecular FormulaC36H50N4O4Si
Molecular Weight630.91 g/mol
Exact Mass630.36
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn43)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C36H50N4O4Si/c1-35(2,3)43-34(42)39-29(19-20-30(39)32(26-12-10-9-11-13-26)44-45(7,8)36(4,5)6)24-25-14-16-27(17-15-25)38-33(41)31-21-18-28-22-23-37-40(28)31/h9-17,22-23,29-32H,18-21,24H2,1-8H3,(H,38,41)/t29-,30+,31-,32+/m0/s1
InChIKeyIKZCCSNUZLCJKG-MLMSKLGMSA-N
XLogP8.08
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (CID 66924459) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(NC(=O)[C@@H]3CCc4ccnn43)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IKZCCSNUZLCJKG-MLMSKLGMSA-N. The full InChI is InChI=1S/C36H50N4O4Si/c1-35(2,3)43-34(42)39-29(19-20-30(39)32(26-12-10-9-11-13-26)44-45(7,8)36(4,5)6)24-25-14-16-27(17-15-25)38-33(41)31-21-18-28-22-23-37-40(28)31/h9-17,22-23,29-32H,18-21,24H2,1-8H3,(H,38,41)/t29-,30+,31-,32+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 630.91 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66924459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).