3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid

C40H43ClN6O6Si2 — CID 90365289

IUPAC3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc([Si](C)(C)O[Si](C)(C)c3cccc(C(=O)O)c3)c1)c1nnc(C)n1-2
InChIInChI=1S/C40H43ClN6O6Si2/c1-25-45-46-38-34(44-37(26-13-15-29(41)16-14-26)33-23-30(52-2)17-18-35(33)47(25)38)24-36(48)42-19-20-43-39(49)27-9-7-11-31(21-27)54(3,4)53-55(5,6)32-12-8-10-28(22-32)40(50)51/h7-18,21-23,34H,19-20,24H2,1-6H3,(H,42,48)(H,43,49)(H,50,51)/t34-/m0/s1
InChIKeyQZGAKKIHGJJXFY-UMSFTDKQSA-N
MW795.44 g/mol
LogP5.31
Rot. Bonds13

About 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid

3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid (PubChem CID 90365289) has the molecular formula C40H43ClN6O6Si2 and a molecular weight of 795.44 g/mol. Its IUPAC name is 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid
PubChem CID90365289
Molecular FormulaC40H43ClN6O6Si2
Molecular Weight795.44 g/mol
Exact Mass794.25
IUPAC Name3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc([Si](C)(C)O[Si](C)(C)c3cccc(C(=O)O)c3)c1)c1nnc(C)n1-2
InChIInChI=1S/C40H43ClN6O6Si2/c1-25-45-46-38-34(44-37(26-13-15-29(41)16-14-26)33-23-30(52-2)17-18-35(33)47(25)38)24-36(48)42-19-20-43-39(49)27-9-7-11-31(21-27)54(3,4)53-55(5,6)32-12-8-10-28(22-32)40(50)51/h7-18,21-23,34H,19-20,24H2,1-6H3,(H,42,48)(H,43,49)(H,50,51)/t34-/m0/s1
InChIKeyQZGAKKIHGJJXFY-UMSFTDKQSA-N
XLogP5.31
TPSA157.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.44
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid with MolForge

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Related Compounds

[6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]naphthalen-1-yl]boronic acid
CID 90365331
N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide
CID 123193642
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[[2-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide
CID 90365255
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
CID 67193994
3-[2-[[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]ethyl]-N-[[hydroxy(dimethyl)silyl]methyl]benzamide
CID 90368525
N-[5-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentyl]-2,3-dihydroxybenzamide
CID 78051344
[3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
CID 144547499
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
CID 71291675
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(3,4-dihydroxy-4-methylpentyl)acetamide
CID 123496481
[3-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butylcarbamoyl]phenyl]boronic acid
CID 71291602

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid?
The IUPAC name of 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid (CID 90365289) is 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid.
What is the SMILES notation for 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid?
The canonical SMILES for 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc([Si](C)(C)O[Si](C)(C)c3cccc(C(=O)O)c3)c1)c1nnc(C)n1-2.
What is the InChIKey of 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid?
The InChIKey is QZGAKKIHGJJXFY-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H43ClN6O6Si2/c1-25-45-46-38-34(44-37(26-13-15-29(41)16-14-26)33-23-30(52-2)17-18-35(33)47(25)38)24-36(48)42-19-20-43-39(49)27-9-7-11-31(21-27)54(3,4)53-55(5,6)32-12-8-10-28(22-32)40(50)51/h7-18,21-23,34H,19-20,24H2,1-6H3,(H,42,48)(H,43,49)(H,50,51)/t34-/m0/s1.
What are the key properties of 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid?
3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid has a molecular weight of 795.44 g/mol, XLogP of 5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid is sourced from PubChem (CID 90365289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).