(2R,5S)-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

C32H42N4O4Si — CID 70869689

IUPAC(2R,5S)-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)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O
InChIInChI=1S/C32H42N4O4Si/c1-32(2,3)41(4,5)40-29(23-9-7-6-8-10-23)27-17-16-26(35(27)31(38)39)21-22-11-13-24(14-12-22)34-30(37)28-18-15-25-19-20-33-36(25)28/h6-14,19-20,26-29H,15-18,21H2,1-5H3,(H,34,37)(H,38,39)/t26-,27+,28+,29+/m0/s1
InChIKeyZSVMQQBMGAKIDX-AMSOURPBSA-N
MW574.80 g/mol
LogP6.83
Rot. Bonds8

About (2R,5S)-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-[(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 70869689) has the molecular formula C32H42N4O4Si and a molecular weight of 574.80 g/mol. Its IUPAC name is (2R,5S)-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-[(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 CID70869689
Molecular FormulaC32H42N4O4Si
Molecular Weight574.80 g/mol
Exact Mass574.30
IUPAC Name(2R,5S)-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)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O
InChIInChI=1S/C32H42N4O4Si/c1-32(2,3)41(4,5)40-29(23-9-7-6-8-10-23)27-17-16-26(35(27)31(38)39)21-22-11-13-24(14-12-22)34-30(37)28-18-15-25-19-20-33-36(25)28/h6-14,19-20,26-29H,15-18,21H2,1-5H3,(H,34,37)(H,38,39)/t26-,27+,28+,29+/m0/s1
InChIKeyZSVMQQBMGAKIDX-AMSOURPBSA-N
XLogP6.83
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 56.83
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-[(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-[(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 70869689) is (2R,5S)-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-[(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-[(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)[Si](C)(C)O[C@H](c1ccccc1)[C@H]1CC[C@@H](Cc2ccc(NC(=O)[C@H]3CCc4ccnn43)cc2)N1C(=O)O.
What is the InChIKey of (2R,5S)-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 ZSVMQQBMGAKIDX-AMSOURPBSA-N. The full InChI is InChI=1S/C32H42N4O4Si/c1-32(2,3)41(4,5)40-29(23-9-7-6-8-10-23)27-17-16-26(35(27)31(38)39)21-22-11-13-24(14-12-22)34-30(37)28-18-15-25-19-20-33-36(25)28/h6-14,19-20,26-29H,15-18,21H2,1-5H3,(H,34,37)(H,38,39)/t26-,27+,28+,29+/m0/s1.
What are the key properties of (2R,5S)-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-[(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 574.80 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-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 70869689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).