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

C34H38ClN7O5Si — CID 90368525

IUPAC3-[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1cccc(C(=O)NC[Si](C)(C)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C34H38ClN7O5Si/c1-21-40-41-33-28(39-32(23-8-10-25(35)11-9-23)27-17-26(47-2)12-13-29(27)42(21)33)18-30(43)37-19-31(44)36-15-14-22-6-5-7-24(16-22)34(45)38-20-48(3,4)46/h5-13,16-17,28,46H,14-15,18-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t28-/m0/s1
InChIKeyFQCYAKRUDJZHHM-NDEPHWFRSA-N
MW688.26 g/mol
LogP3.46
Rot. Bonds12

About 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

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 (PubChem CID 90368525) has the molecular formula C34H38ClN7O5Si and a molecular weight of 688.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID90368525
Molecular FormulaC34H38ClN7O5Si
Molecular Weight688.26 g/mol
Exact Mass687.24
IUPAC Name3-[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1cccc(C(=O)NC[Si](C)(C)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C34H38ClN7O5Si/c1-21-40-41-33-28(39-32(23-8-10-25(35)11-9-23)27-17-26(47-2)12-13-29(27)42(21)33)18-30(43)37-19-31(44)36-15-14-22-6-5-7-24(16-22)34(45)38-20-48(3,4)46/h5-13,16-17,28,46H,14-15,18-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t28-/m0/s1
InChIKeyFQCYAKRUDJZHHM-NDEPHWFRSA-N
XLogP3.46
TPSA159.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.26
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide
CID 90365258
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-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide
CID 90365231
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
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
[3-[[[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]acetyl]amino]methyl]phenyl]boronic acid
CID 78051334
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
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide
CID 90365139
N-[2-(2-bromoquinolin-7-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 89426514
[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
[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]acetyl]amino]ethyl]-1-benzothiophen-6-yl]boronic acid
CID 90365294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1cccc(C(=O)NC[Si](C)(C)O)c1)c1nnc(C)n1-2.
What is the InChIKey of 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?
The InChIKey is FQCYAKRUDJZHHM-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H38ClN7O5Si/c1-21-40-41-33-28(39-32(23-8-10-25(35)11-9-23)27-17-26(47-2)12-13-29(27)42(21)33)18-30(43)37-19-31(44)36-15-14-22-6-5-7-24(16-22)34(45)38-20-48(3,4)46/h5-13,16-17,28,46H,14-15,18-20H2,1-4H3,(H,36,44)(H,37,43)(H,38,45)/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.26 g/mol, XLogP of 3.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90368525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).