tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate

C59H87N9O10Si2 — CID 59611062

IUPACtert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4COCC[Si](C)(C)C)cc3)cc2)cn1COCC[Si](C)(C)C)C(C)C
InChIInChI=1S/C59H87N9O10Si2/c1-40(2)50(62-56(71)74-8)54(69)66-28-16-17-47(66)52-60-35-48(68(52)39-77-32-34-80(13,14)15)45-26-22-43(23-27-45)19-18-42-20-24-44(25-21-42)46-36-65(38-76-31-33-79(10,11)12)53(61-46)49-37-64(58(73)78-59(5,6)7)29-30-67(49)55(70)51(41(3)4)63-57(72)75-9/h20-27,35-36,40-41,47,49-51H,16-17,28-34,37-39H2,1-15H3,(H,62,71)(H,63,72)/t47-,49-,50-,51-/m0/s1
InChIKeyXFBWWTDRNRGUGO-NAQHGFJSSA-N
MW1138.57 g/mol
LogP9.98
Rot. Bonds20

About tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate

tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 59611062) has the molecular formula C59H87N9O10Si2 and a molecular weight of 1138.57 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate
PubChem CID59611062
Molecular FormulaC59H87N9O10Si2
Molecular Weight1138.57 g/mol
Exact Mass1137.61
IUPAC Nametert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4COCC[Si](C)(C)C)cc3)cc2)cn1COCC[Si](C)(C)C)C(C)C
InChIInChI=1S/C59H87N9O10Si2/c1-40(2)50(62-56(71)74-8)54(69)66-28-16-17-47(66)52-60-35-48(68(52)39-77-32-34-80(13,14)15)45-26-22-43(23-27-45)19-18-42-20-24-44(25-21-42)46-36-65(38-76-31-33-79(10,11)12)53(61-46)49-37-64(58(73)78-59(5,6)7)29-30-67(49)55(70)51(41(3)4)63-57(72)75-9/h20-27,35-36,40-41,47,49-51H,16-17,28-34,37-39H2,1-15H3,(H,62,71)(H,63,72)/t47-,49-,50-,51-/m0/s1
InChIKeyXFBWWTDRNRGUGO-NAQHGFJSSA-N
XLogP9.98
TPSA200.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.57
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87306461
(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87195981
methyl N-[1-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]piperazin-2-yl]-1-methylimidazol-4-yl]phenyl]ethynyl]phenyl]-1-methylimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91438289
tert-butyl 3-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]imidazolidine-1-carboxylate
CID 66620196
tert-butyl (2S)-2-[5-[6-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrimidin-2-yl]naphthalen-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462126
tert-butyl 2-[5-(6-hydroxynaphthalen-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 76547078
tert-butyl (2S)-2-[5-[6-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]pyridazin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 154559017
tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 46917404
tert-butyl 2-[6-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66620381
tert-butyl (3S)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperazine-1-carboxylate
CID 59610838
(2S)-2-tert-butyl-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67200735
tert-butyl (2S)-2-[5-[2-[6-[tert-butyl(dimethyl)silyl]oxynaphthalen-2-yl]pyrimidin-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57462124

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate (CID 59611062) is tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate is COC(=O)N[C@H](C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1c1nc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4COCC[Si](C)(C)C)cc3)cc2)cn1COCC[Si](C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is XFBWWTDRNRGUGO-NAQHGFJSSA-N. The full InChI is InChI=1S/C59H87N9O10Si2/c1-40(2)50(62-56(71)74-8)54(69)66-28-16-17-47(66)52-60-35-48(68(52)39-77-32-34-80(13,14)15)45-26-22-43(23-27-45)19-18-42-20-24-44(25-21-42)46-36-65(38-76-31-33-79(10,11)12)53(61-46)49-37-64(58(73)78-59(5,6)7)29-30-67(49)55(70)51(41(3)4)63-57(72)75-9/h20-27,35-36,40-41,47,49-51H,16-17,28-34,37-39H2,1-15H3,(H,62,71)(H,63,72)/t47-,49-,50-,51-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate?
tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 1138.57 g/mol, XLogP of 9.98, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59611062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).