tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate

C35H49N5O4Si — CID 58125121

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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)c1cccnc1
InChIInChI=1S/C35H49N5O4Si/c1-34(2,3)43-33(42)39-28(16-17-29(39)31(25-10-9-20-36-23-25)44-45(7,8)35(4,5)6)22-24-11-13-26(14-12-24)38-32(41)30-18-15-27-19-21-37-40(27)30/h9-14,19-21,23,28-31H,15-18,22H2,1-8H3,(H,38,41)/t28-,29+,30-,31+/m0/s1
InChIKeyPUYWXLYRUJWBFJ-XFBWMNOSSA-N
MW631.89 g/mol
LogP7.48
Rot. Bonds8

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58125121) has the molecular formula C35H49N5O4Si and a molecular weight of 631.89 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID58125121
Molecular FormulaC35H49N5O4Si
Molecular Weight631.89 g/mol
Exact Mass631.36
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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)c1cccnc1
InChIInChI=1S/C35H49N5O4Si/c1-34(2,3)43-33(42)39-28(16-17-29(39)31(25-10-9-20-36-23-25)44-45(7,8)35(4,5)6)22-24-11-13-26(14-12-24)38-32(41)30-18-15-27-19-21-37-40(27)30/h9-14,19-21,23,28-31H,15-18,22H2,1-8H3,(H,38,41)/t28-,29+,30-,31+/m0/s1
InChIKeyPUYWXLYRUJWBFJ-XFBWMNOSSA-N
XLogP7.48
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.89
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate (CID 58125121) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-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)c1cccnc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-5-[[4-[[(6S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is PUYWXLYRUJWBFJ-XFBWMNOSSA-N. The full InChI is InChI=1S/C35H49N5O4Si/c1-34(2,3)43-33(42)39-28(16-17-29(39)31(25-10-9-20-36-23-25)44-45(7,8)35(4,5)6)22-24-11-13-26(14-12-24)38-32(41)30-18-15-27-19-21-37-40(27)30/h9-14,19-21,23,28-31H,15-18,22H2,1-8H3,(H,38,41)/t28-,29+,30-,31+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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-pyridin-3-ylmethyl]-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 631.89 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-pyridin-3-ylmethyl]-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 58125121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).