tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate

C38H52N4O3SSi — CID 90206141

IUPACtert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(s1)CC[C@@H]2c1nc2cc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)ccc2n1C
InChIInChI=1S/C38H52N4O3SSi/c1-24-39-33-28(18-21-32(33)46-24)35-40-29-23-25(16-19-30(29)41(35)8)22-27-17-20-31(42(27)36(43)44-37(2,3)4)34(26-14-12-11-13-15-26)45-47(9,10)38(5,6)7/h11-16,19,23,27-28,31,34H,17-18,20-22H2,1-10H3/t27-,28-,31+,34+/m0/s1
InChIKeyWWHQJEFZRDENQH-XWQZSKIMSA-N
MW673.01 g/mol
LogP9.49
Rot. Bonds7

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90206141) has the molecular formula C38H52N4O3SSi and a molecular weight of 673.01 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90206141
Molecular FormulaC38H52N4O3SSi
Molecular Weight673.01 g/mol
Exact Mass672.35
IUPAC Nametert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCc1nc2c(s1)CC[C@@H]2c1nc2cc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)ccc2n1C
InChIInChI=1S/C38H52N4O3SSi/c1-24-39-33-28(18-21-32(33)46-24)35-40-29-23-25(16-19-30(29)41(35)8)22-27-17-20-31(42(27)36(43)44-37(2,3)4)34(26-14-12-11-13-15-26)45-47(9,10)38(5,6)7/h11-16,19,23,27-28,31,34H,17-18,20-22H2,1-10H3/t27-,28-,31+,34+/m0/s1
InChIKeyWWHQJEFZRDENQH-XWQZSKIMSA-N
XLogP9.49
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.01
LogP ≤ 59.49
H-Bond Donors ≤ 50
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-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate (CID 90206141) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate is Cc1nc2c(s1)CC[C@@H]2c1nc2cc(C[C@@H]3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)ccc2n1C.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WWHQJEFZRDENQH-XWQZSKIMSA-N. The full InChI is InChI=1S/C38H52N4O3SSi/c1-24-39-33-28(18-21-32(33)46-24)35-40-29-23-25(16-19-30(29)41(35)8)22-27-17-20-31(42(27)36(43)44-37(2,3)4)34(26-14-12-11-13-15-26)45-47(9,10)38(5,6)7/h11-16,19,23,27-28,31,34H,17-18,20-22H2,1-10H3/t27-,28-,31+,34+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 673.01 g/mol, XLogP of 9.49, 7 rotatable bonds, 0 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-phenylmethyl]-5-[[1-methyl-2-[(4S)-2-methyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-4-yl]benzimidazol-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90206141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).