acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane

C52H65Cl2F2IN8O6S2Si — CID 158973116

IUPACacetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane
SMILESCC#N.CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CN)COC(=O)Nc1cc2ccccc2cn1.C[Si](C)(C)I.S.S
InChIInChI=1S/C24H25ClFN3O3.C23H24ClFN4O3.C3H9ISi.C2H3N.2H2S/c1-3-19(29(2)22(30)12-11-16-9-6-10-20(26)23(16)25)15-32-24(31)28-21-13-17-7-4-5-8-18(17)14-27-21;1-29(21(30)10-9-15-7-4-8-19(25)22(15)24)18(12-26)14-32-23(31)28-20-11-16-5-2-3-6-17(16)13-27-20;1-5(2,3)4;1-2-3;;/h4-10,13-14,19H,3,11-12,15H2,1-2H3,(H,27,28,31);2-8,11,13,18H,9-10,12,14,26H2,1H3,(H,27,28,31);1-3H3;1H3;2*1H2/t19-;18-;;;;/m00..../s1
InChIKeyJOBHKEVEPNENNA-WCJFPSRGSA-N
MW1226.17 g/mol
LogP12.45
Rot. Bonds16

About acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane

acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane (PubChem CID 158973116) has the molecular formula C52H65Cl2F2IN8O6S2Si and a molecular weight of 1226.17 g/mol. Its IUPAC name is acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane.

Molecular Properties

Compound Nameacetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane
PubChem CID158973116
Molecular FormulaC52H65Cl2F2IN8O6S2Si
Molecular Weight1226.17 g/mol
Exact Mass1224.26
IUPAC Nameacetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane
SMILESCC#N.CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CN)COC(=O)Nc1cc2ccccc2cn1.C[Si](C)(C)I.S.S
InChIInChI=1S/C24H25ClFN3O3.C23H24ClFN4O3.C3H9ISi.C2H3N.2H2S/c1-3-19(29(2)22(30)12-11-16-9-6-10-20(26)23(16)25)15-32-24(31)28-21-13-17-7-4-5-8-18(17)14-27-21;1-29(21(30)10-9-15-7-4-8-19(25)22(15)24)18(12-26)14-32-23(31)28-20-11-16-5-2-3-6-17(16)13-27-20;1-5(2,3)4;1-2-3;;/h4-10,13-14,19H,3,11-12,15H2,1-2H3,(H,27,28,31);2-8,11,13,18H,9-10,12,14,26H2,1H3,(H,27,28,31);1-3H3;1H3;2*1H2/t19-;18-;;;;/m00..../s1
InChIKeyJOBHKEVEPNENNA-WCJFPSRGSA-N
XLogP12.45
TPSA192.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.17
LogP ≤ 512.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane with MolForge

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Related Compounds

(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-4,4-difluoro-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methane
CID 161271539
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;methane
CID 158940402
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
(5S)-5-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-6-(2,6-naphthyridin-3-ylcarbamoyloxy)hexanoic acid
CID 158187041
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-4,4-difluoropentyl] N-isoquinolin-3-ylcarbamate
CID 159087384
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentyl] N-isoquinolin-3-ylcarbamate
CID 153051292
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane?
The IUPAC name of acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane (CID 158973116) is acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane.
What is the SMILES notation for acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane?
The canonical SMILES for acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane is CC#N.CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)CCc1cccc(F)c1Cl.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CN)COC(=O)Nc1cc2ccccc2cn1.C[Si](C)(C)I.S.S.
What is the InChIKey of acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane?
The InChIKey is JOBHKEVEPNENNA-WCJFPSRGSA-N. The full InChI is InChI=1S/C24H25ClFN3O3.C23H24ClFN4O3.C3H9ISi.C2H3N.2H2S/c1-3-19(29(2)22(30)12-11-16-9-6-10-20(26)23(16)25)15-32-24(31)28-21-13-17-7-4-5-8-18(17)14-27-21;1-29(21(30)10-9-15-7-4-8-19(25)22(15)24)18(12-26)14-32-23(31)28-20-11-16-5-2-3-6-17(16)13-27-20;1-5(2,3)4;1-2-3;;/h4-10,13-14,19H,3,11-12,15H2,1-2H3,(H,27,28,31);2-8,11,13,18H,9-10,12,14,26H2,1H3,(H,27,28,31);1-3H3;1H3;2*1H2/t19-;18-;;;;/m00..../s1.
What are the key properties of acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane?
acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane has a molecular weight of 1226.17 g/mol, XLogP of 12.45, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[(2S)-3-amino-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]propyl] N-isoquinolin-3-ylcarbamate;[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate;iodo(trimethyl)silane;sulfane is sourced from PubChem (CID 158973116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).