tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C38H53N3O4Si — CID 86670468

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H53N3O4Si/c1-37(2,3)44-36(43)41-32(22-23-33(41)34(29-15-11-10-12-16-29)45-46(8,9)38(4,5)6)27-28-18-20-30(21-19-28)35(42)40(7)26-24-31-17-13-14-25-39-31/h10-21,25,32-34H,22-24,26-27H2,1-9H3/t32-,33+,34+/m0/s1
InChIKeyORZKZOLSRNOFOF-LBFZIJHGSA-N
MW643.94 g/mol
LogP8.47
Rot. Bonds10

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 86670468) has the molecular formula C38H53N3O4Si and a molecular weight of 643.94 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID86670468
Molecular FormulaC38H53N3O4Si
Molecular Weight643.94 g/mol
Exact Mass643.38
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C38H53N3O4Si/c1-37(2,3)44-36(43)41-32(22-23-33(41)34(29-15-11-10-12-16-29)45-46(8,9)38(4,5)6)27-28-18-20-30(21-19-28)35(42)40(7)26-24-31-17-13-14-25-39-31/h10-21,25,32-34H,22-24,26-27H2,1-9H3/t32-,33+,34+/m0/s1
InChIKeyORZKZOLSRNOFOF-LBFZIJHGSA-N
XLogP8.47
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.94
LogP ≤ 58.47
H-Bond Donors ≤ 50
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 tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 86670468) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]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-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CN(CCc1ccccn1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ORZKZOLSRNOFOF-LBFZIJHGSA-N. The full InChI is InChI=1S/C38H53N3O4Si/c1-37(2,3)44-36(43)41-32(22-23-33(41)34(29-15-11-10-12-16-29)45-46(8,9)38(4,5)6)27-28-18-20-30(21-19-28)35(42)40(7)26-24-31-17-13-14-25-39-31/h10-21,25,32-34H,22-24,26-27H2,1-9H3/t32-,33+,34+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 643.94 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-[methyl(2-pyridin-2-ylethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86670468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).