tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate

C43H68ClN5O7Si — CID 164764241

IUPACtert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)c1nc(-c2ccc3c(=O)n(CCCCOCCCCCl)ccc3c2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C43H68ClN5O7Si/c1-9-35(50)17-11-10-12-18-37(45-39(51)31-47(5)42(53)56-43(2,3)4)40-46-38(30-49(40)32-55-27-28-57(6,7)8)34-19-20-36-33(29-34)21-24-48(41(36)52)23-14-16-26-54-25-15-13-22-44/h19-21,24,29-30,37H,9-18,22-23,25-28,31-32H2,1-8H3,(H,45,51)/t37-/m0/s1
InChIKeyFXHNQTDYWRKQGT-QNGWXLTQSA-N
MW830.58 g/mol
LogP8.95
Rot. Bonds26

About tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 164764241) has the molecular formula C43H68ClN5O7Si and a molecular weight of 830.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID164764241
Molecular FormulaC43H68ClN5O7Si
Molecular Weight830.58 g/mol
Exact Mass829.46
IUPAC Nametert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCCC(=O)CCCCC[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)c1nc(-c2ccc3c(=O)n(CCCCOCCCCCl)ccc3c2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C43H68ClN5O7Si/c1-9-35(50)17-11-10-12-18-37(45-39(51)31-47(5)42(53)56-43(2,3)4)40-46-38(30-49(40)32-55-27-28-57(6,7)8)34-19-20-36-33(29-34)21-24-48(41(36)52)23-14-16-26-54-25-15-13-22-44/h19-21,24,29-30,37H,9-18,22-23,25-28,31-32H2,1-8H3,(H,45,51)/t37-/m0/s1
InChIKeyFXHNQTDYWRKQGT-QNGWXLTQSA-N
XLogP8.95
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.58
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(1S)-1-[4-[2-[3-(3-bromopropoxy)propyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 164764197
3-[2-[6-[2-[(1S)-1-[[(2S)-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-1-oxoisoquinolin-2-yl]ethoxy]propyl methanesulfonate
CID 164764227
3-[[3-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-methylamino]propanoic acid
CID 87132675
6-[4-[4-(methoxycarbonylamino)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 90201112
tert-butyl 4-(2-ethyl-1-oxoisoquinolin-6-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate
CID 166721885
(9S)-9-amino-9-[5-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]nonan-3-one
CID 162506736
N-[8-oxo-7-(2-trimethylsilylethoxymethyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 178122976
6-(2-ethyl-1,3-dioxolan-2-yl)-1-[4-naphthalen-2-yl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]hexan-1-ol
CID 67382087
tert-butyl N-methyl-N-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-[[1-(2-trimethylsilylethoxymethyl)-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]carbamate
CID 123724685
tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate
CID 163251656
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate
CID 167442897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate (CID 164764241) is tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate is CCC(=O)CCCCC[C@H](NC(=O)CN(C)C(=O)OC(C)(C)C)c1nc(-c2ccc3c(=O)n(CCCCOCCCCCl)ccc3c2)cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is FXHNQTDYWRKQGT-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H68ClN5O7Si/c1-9-35(50)17-11-10-12-18-37(45-39(51)31-47(5)42(53)56-43(2,3)4)40-46-38(30-49(40)32-55-27-28-57(6,7)8)34-19-20-36-33(29-34)21-24-48(41(36)52)23-14-16-26-54-25-15-13-22-44/h19-21,24,29-30,37H,9-18,22-23,25-28,31-32H2,1-8H3,(H,45,51)/t37-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 830.58 g/mol, XLogP of 8.95, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-1-[4-[2-[4-(4-chlorobutoxy)butyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 164764241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).