(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid

C44H58Cl2F2N6O5SSi — CID 87395650

IUPAC(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
SMILESCC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3C(C)(C)C)N(C(=O)O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C44H58Cl2F2N6O5SSi/c1-24(2)34-35(60-39-50-43(9,26-13-15-33(46)49-19-26)36(54(34)39)25-12-14-29(45)30(48)16-25)38(56)51-20-27(47)17-31(51)37(55)52-23-44(18-32(44)41(3,4)5)53(40(57)58)21-28(52)22-59-61(10,11)42(6,7)8/h12-16,19,24,27-28,31-32,36H,17-18,20-23H2,1-11H3,(H,57,58)/t27-,28-,31+,32?,36-,43+,44?/m1/s1
InChIKeyPKAAPBMHKWTAAE-GDKIJVMWSA-N
MW920.04 g/mol
LogP9.73
Rot. Bonds8

About (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid

(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid (PubChem CID 87395650) has the molecular formula C44H58Cl2F2N6O5SSi and a molecular weight of 920.04 g/mol. Its IUPAC name is (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid.

Molecular Properties

Compound Name(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
PubChem CID87395650
Molecular FormulaC44H58Cl2F2N6O5SSi
Molecular Weight920.04 g/mol
Exact Mass918.33
IUPAC Name(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
SMILESCC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3C(C)(C)C)N(C(=O)O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21
InChIInChI=1S/C44H58Cl2F2N6O5SSi/c1-24(2)34-35(60-39-50-43(9,26-13-15-33(46)49-19-26)36(54(34)39)25-12-14-29(45)30(48)16-25)38(56)51-20-27(47)17-31(51)37(55)52-23-44(18-32(44)41(3,4)5)53(40(57)58)21-28(52)22-59-61(10,11)42(6,7)8/h12-16,19,24,27-28,31-32,36H,17-18,20-23H2,1-11H3,(H,57,58)/t27-,28-,31+,32?,36-,43+,44?/m1/s1
InChIKeyPKAAPBMHKWTAAE-GDKIJVMWSA-N
XLogP9.73
TPSA118.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.04
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The IUPAC name of (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid (CID 87395650) is (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid.
What is the SMILES notation for (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The canonical SMILES for (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid is CC(C)C1=C(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CC3(CC3C(C)(C)C)N(C(=O)O)C[C@@H]2CO[Si](C)(C)C(C)(C)C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21.
What is the InChIKey of (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The InChIKey is PKAAPBMHKWTAAE-GDKIJVMWSA-N. The full InChI is InChI=1S/C44H58Cl2F2N6O5SSi/c1-24(2)34-35(60-39-50-43(9,26-13-15-33(46)49-19-26)36(54(34)39)25-12-14-29(45)30(48)16-25)38(56)51-20-27(47)17-31(51)37(55)52-23-44(18-32(44)41(3,4)5)53(40(57)58)21-28(52)22-59-61(10,11)42(6,7)8/h12-16,19,24,27-28,31-32,36H,17-18,20-23H2,1-11H3,(H,57,58)/t27-,28-,31+,32?,36-,43+,44?/m1/s1.
What are the key properties of (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
(6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid has a molecular weight of 920.04 g/mol, XLogP of 9.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-tert-butyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid is sourced from PubChem (CID 87395650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).