[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

C31H31BClN5O5 — CID 160964051

IUPAC[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCNC(=O)Cc1cccc(B(O)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C31H31BClN5O5/c1-19-36-37-31-27(17-24(39)7-4-14-34-29(40)16-20-5-3-6-22(15-20)32(41)42)35-30(21-8-10-23(33)11-9-21)26-18-25(43-2)12-13-28(26)38(19)31/h3,5-6,8-13,15,18,27,41-42H,4,7,14,16-17H2,1-2H3,(H,34,40)/t27-/m0/s1
InChIKeySXJOCHCYLALFMJ-MHZLTWQESA-N
MW599.88 g/mol
LogP2.91
Rot. Bonds11

About [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

[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 (PubChem CID 160964051) has the molecular formula C31H31BClN5O5 and a molecular weight of 599.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160964051
Molecular FormulaC31H31BClN5O5
Molecular Weight599.88 g/mol
Exact Mass599.21
IUPAC Name[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCNC(=O)Cc1cccc(B(O)O)c1)c1nnc(C)n1-2
InChIInChI=1S/C31H31BClN5O5/c1-19-36-37-31-27(17-24(39)7-4-14-34-29(40)16-20-5-3-6-22(15-20)32(41)42)35-30(21-8-10-23(33)11-9-21)26-18-25(43-2)12-13-28(26)38(19)31/h3,5-6,8-13,15,18,27,41-42H,4,7,14,16-17H2,1-2H3,(H,34,40)/t27-/m0/s1
InChIKeySXJOCHCYLALFMJ-MHZLTWQESA-N
XLogP2.91
TPSA138.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.88
LogP ≤ 52.91
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-[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 with MolForge

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Related Compounds

[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
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
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
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide
CID 123176293
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
[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
[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
[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
8-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-(2,3-dihydroxyphenyl)octane-1,7-dione
CID 158380172
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-[13-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,12-dioxotridecyl]sulfanylphenyl]-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 147008688
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)CCCNC(=O)Cc1cccc(B(O)O)c1)c1nnc(C)n1-2.
What is the InChIKey of [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?
The InChIKey is SXJOCHCYLALFMJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31BClN5O5/c1-19-36-37-31-27(17-24(39)7-4-14-34-29(40)16-20-5-3-6-22(15-20)32(41)42)35-30(21-8-10-23(33)11-9-21)26-18-25(43-2)12-13-28(26)38(19)31/h3,5-6,8-13,15,18,27,41-42H,4,7,14,16-17H2,1-2H3,(H,34,40)/t27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 599.88 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160964051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).