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

C36H50N4O4Si — CID 66924274

IUPAC(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O
InChIInChI=1S/C36H50N4O4Si/c1-34(2,3)36(31(26-12-10-9-11-13-26)44-45(7,8)35(4,5)6)22-20-29(39(36)33(42)43)24-25-14-16-27(17-15-25)38-32(41)30-19-18-28-21-23-37-40(28)30/h9-17,21,23,29-31H,18-20,22,24H2,1-8H3,(H,38,41)(H,42,43)/t29-,30+,31+,36-/m0/s1
InChIKeyWNVIQGZOQHXSNH-AASZUPBJSA-N
MW630.91 g/mol
LogP8.24
Rot. Bonds8

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

(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66924274) has the molecular formula C36H50N4O4Si and a molecular weight of 630.91 g/mol. Its IUPAC name is (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID66924274
Molecular FormulaC36H50N4O4Si
Molecular Weight630.91 g/mol
Exact Mass630.36
IUPAC Name(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O
InChIInChI=1S/C36H50N4O4Si/c1-34(2,3)36(31(26-12-10-9-11-13-26)44-45(7,8)35(4,5)6)22-20-29(39(36)33(42)43)24-25-14-16-27(17-15-25)38-32(41)30-19-18-28-21-23-37-40(28)30/h9-17,21,23,29-31H,18-20,22,24H2,1-8H3,(H,38,41)(H,42,43)/t29-,30+,31+,36-/m0/s1
InChIKeyWNVIQGZOQHXSNH-AASZUPBJSA-N
XLogP8.24
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.91
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid (CID 66924274) is (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@@]1([C@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O.
What is the InChIKey of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WNVIQGZOQHXSNH-AASZUPBJSA-N. The full InChI is InChI=1S/C36H50N4O4Si/c1-34(2,3)36(31(26-12-10-9-11-13-26)44-45(7,8)35(4,5)6)22-20-29(39(36)33(42)43)24-25-14-16-27(17-15-25)38-32(41)30-19-18-28-21-23-37-40(28)30/h9-17,21,23,29-31H,18-20,22,24H2,1-8H3,(H,38,41)(H,42,43)/t29-,30+,31+,36-/m0/s1.
What are the key properties of (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid?
(2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 630.91 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-tert-butyl-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[[(6R)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66924274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).