tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate

C51H64Cl2N4O4SSi — CID 58006787

IUPACtert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate
SMILESCC(C)C1=C(C(=O)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C51H64Cl2N4O4SSi/c1-34(2)43-44(62-47-54-51(11,37-25-29-39(53)30-26-37)45(57(43)47)36-23-27-38(52)28-24-36)46(58)56(35(3)4)32-31-40(33-55(12)48(59)60-49(5,6)7)61-63(50(8,9)10,41-19-15-13-16-20-41)42-21-17-14-18-22-42/h13-30,34-35,40,45H,31-33H2,1-12H3/t40-,45+,51-/m0/s1
InChIKeyNUWKPSZLLASTPF-MDJQVCRQSA-N
MW928.16 g/mol
LogP11.68
Rot. Bonds14

About tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate

tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate (PubChem CID 58006787) has the molecular formula C51H64Cl2N4O4SSi and a molecular weight of 928.16 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate
PubChem CID58006787
Molecular FormulaC51H64Cl2N4O4SSi
Molecular Weight928.16 g/mol
Exact Mass926.38
IUPAC Nametert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate
SMILESCC(C)C1=C(C(=O)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C51H64Cl2N4O4SSi/c1-34(2)43-44(62-47-54-51(11,37-25-29-39(53)30-26-37)45(57(43)47)36-23-27-38(52)28-24-36)46(58)56(35(3)4)32-31-40(33-55(12)48(59)60-49(5,6)7)61-63(50(8,9)10,41-19-15-13-16-20-41)42-21-17-14-18-22-42/h13-30,34-35,40,45H,31-33H2,1-12H3/t40-,45+,51-/m0/s1
InChIKeyNUWKPSZLLASTPF-MDJQVCRQSA-N
XLogP11.68
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.16
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate (CID 58006787) is tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate is CC(C)C1=C(C(=O)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate?
The InChIKey is NUWKPSZLLASTPF-MDJQVCRQSA-N. The full InChI is InChI=1S/C51H64Cl2N4O4SSi/c1-34(2)43-44(62-47-54-51(11,37-25-29-39(53)30-26-37)45(57(43)47)36-23-27-38(52)28-24-36)46(58)56(35(3)4)32-31-40(33-55(12)48(59)60-49(5,6)7)61-63(50(8,9)10,41-19-15-13-16-20-41)42-21-17-14-18-22-42/h13-30,34-35,40,45H,31-33H2,1-12H3/t40-,45+,51-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate?
tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate has a molecular weight of 928.16 g/mol, XLogP of 11.68, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]-2-[tert-butyl(diphenyl)silyl]oxybutyl]-N-methylcarbamate is sourced from PubChem (CID 58006787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).