[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid

C32H34BClN6O4 — CID 174116418

IUPAC[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cccc(B(O)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C32H34BClN6O4/c1-20-9-14-28-26(17-20)30(22-10-12-25(34)13-11-22)37-27(31-39-38-21(2)40(28)31)19-29(41)35-15-4-3-5-16-36-32(42)23-7-6-8-24(18-23)33(43)44/h6-14,17-18,27,43-44H,3-5,15-16,19H2,1-2H3,(H,35,41)(H,36,42)/t27-/m0/s1
InChIKeyLQEDTFCFNLDQBN-MHZLTWQESA-N
MW612.93 g/mol
LogP3.22
Rot. Bonds11

About [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid

[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid (PubChem CID 174116418) has the molecular formula C32H34BClN6O4 and a molecular weight of 612.93 g/mol. Its IUPAC name is [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid
PubChem CID174116418
Molecular FormulaC32H34BClN6O4
Molecular Weight612.93 g/mol
Exact Mass612.24
IUPAC Name[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid
SMILESCc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cccc(B(O)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C32H34BClN6O4/c1-20-9-14-28-26(17-20)30(22-10-12-25(34)13-11-22)37-27(31-39-38-21(2)40(28)31)19-29(41)35-15-4-3-5-16-36-32(42)23-7-6-8-24(18-23)33(43)44/h6-14,17-18,27,43-44H,3-5,15-16,19H2,1-2H3,(H,35,41)(H,36,42)/t27-/m0/s1
InChIKeyLQEDTFCFNLDQBN-MHZLTWQESA-N
XLogP3.22
TPSA141.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.93
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-[2-[2-[2-[[(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]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 144853340
[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
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
[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-[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-[2-[[5-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-4-oxopentyl]amino]-2-oxoethyl]phenyl]boronic acid
CID 160964051
N-[3-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]propyl]-3-(2-hydroxypropan-2-yl)benzamide
CID 123314227
N-[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]butyl]-3,4-dihydroxybenzamide
CID 71291684
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
[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
N-[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]butyl]-2,3-dihydroxybenzamide
CID 71291669

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid (CID 174116418) is [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid is Cc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cccc(B(O)O)c1)c1nnc(C)n1-2.
What is the InChIKey of [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid?
The InChIKey is LQEDTFCFNLDQBN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34BClN6O4/c1-20-9-14-28-26(17-20)30(22-10-12-25(34)13-11-22)37-27(31-39-38-21(2)40(28)31)19-29(41)35-15-4-3-5-16-36-32(42)23-7-6-8-24(18-23)33(43)44/h6-14,17-18,27,43-44H,3-5,15-16,19H2,1-2H3,(H,35,41)(H,36,42)/t27-/m0/s1.
What are the key properties of [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid?
[3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid has a molecular weight of 612.93 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[[2-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 174116418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).