tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

C38H53ClN4O5Si — CID 140734354

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C38H53ClN4O5Si/c1-25(44)30-19-27(21-40-22-30)24-42(8)35(45)28-13-11-26(12-14-28)20-31-16-17-32(43(31)36(46)47-37(2,3)4)34(29-15-18-33(39)41-23-29)48-49(9,10)38(5,6)7/h11-15,18-19,21-23,25,31-32,34,44H,16-17,20,24H2,1-10H3/t25?,31-,32+,34+/m0/s1
InChIKeyZSMQFXCCYLQYTL-NDPDXRDXSA-N
MW709.40 g/mol
LogP8.53
Rot. Bonds10

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 140734354) has the molecular formula C38H53ClN4O5Si and a molecular weight of 709.40 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID140734354
Molecular FormulaC38H53ClN4O5Si
Molecular Weight709.40 g/mol
Exact Mass708.35
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCC(O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C38H53ClN4O5Si/c1-25(44)30-19-27(21-40-22-30)24-42(8)35(45)28-13-11-26(12-14-28)20-31-16-17-32(43(31)36(46)47-37(2,3)4)34(29-15-18-33(39)41-23-29)48-49(9,10)38(5,6)7/h11-15,18-19,21-23,25,31-32,34,44H,16-17,20,24H2,1-10H3/t25?,31-,32+,34+/m0/s1
InChIKeyZSMQFXCCYLQYTL-NDPDXRDXSA-N
XLogP8.53
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.40
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate (CID 140734354) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is CC(O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(Cl)nc4)N3C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZSMQFXCCYLQYTL-NDPDXRDXSA-N. The full InChI is InChI=1S/C38H53ClN4O5Si/c1-25(44)30-19-27(21-40-22-30)24-42(8)35(45)28-13-11-26(12-14-28)20-31-16-17-32(43(31)36(46)47-37(2,3)4)34(29-15-18-33(39)41-23-29)48-49(9,10)38(5,6)7/h11-15,18-19,21-23,25,31-32,34,44H,16-17,20,24H2,1-10H3/t25?,31-,32+,34+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 709.40 g/mol, XLogP of 8.53, 10 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-(6-chloro-3-pyridinyl)methyl]-5-[[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140734354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).