[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid

C27H27BClN5O4 — CID 90365162

IUPAC[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(B(O)O)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C27H27BClN5O4/c1-16(30)34-24-11-10-21(38-2)13-22(24)26(18-6-8-20(29)9-7-18)33-23(27(34)31)14-25(35)32-15-17-4-3-5-19(12-17)28(36)37/h3-13,23,30-31,36-37H,14-15H2,1-2H3,(H,32,35)/b30-16+,31-27+/t23-/m0/s1
InChIKeySIDRCOXOKVPGGA-PBPVZULCSA-N
MW531.81 g/mol
LogP2.74
Rot. Bonds7

About [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid

[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid (PubChem CID 90365162) has the molecular formula C27H27BClN5O4 and a molecular weight of 531.81 g/mol. Its IUPAC name is [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
PubChem CID90365162
Molecular FormulaC27H27BClN5O4
Molecular Weight531.81 g/mol
Exact Mass531.18
IUPAC Name[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(B(O)O)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21
InChIInChI=1S/C27H27BClN5O4/c1-16(30)34-24-11-10-21(38-2)13-22(24)26(18-6-8-20(29)9-7-18)33-23(27(34)31)14-25(35)32-15-17-4-3-5-19(12-17)28(36)37/h3-13,23,30-31,36-37H,14-15H2,1-2H3,(H,32,35)/b30-16+,31-27+/t23-/m0/s1
InChIKeySIDRCOXOKVPGGA-PBPVZULCSA-N
XLogP2.74
TPSA142.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.81
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 145272207
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-(3-pyrrolidin-1-ylbenzoyl)piperidin-4-yl]phenyl]methyl]acetamide
CID 89426776
2-[(3S)-5-(4-bromophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-ethylacetamide;ethane
CID 144546666
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[3-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365111
[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-[4-[3-[[[2-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]-2-cyclopentyl-2-hydroxypropanoic acid
CID 123647429
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365107
tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
CID 144853217
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrrolidin-3-yl)acetamide;4-(trimethyl-λ4-sulfanyl)benzaldehyde
CID 144853175
N-[2-[2-[2-[2-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-ethyl-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-ethylformamide
CID 144546326
[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
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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid (CID 90365162) is [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCc2cccc(B(O)O)c2)N=C(c2ccc(Cl)cc2)c2cc(OC)ccc21.
What is the InChIKey of [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid?
The InChIKey is SIDRCOXOKVPGGA-PBPVZULCSA-N. The full InChI is InChI=1S/C27H27BClN5O4/c1-16(30)34-24-11-10-21(38-2)13-22(24)26(18-6-8-20(29)9-7-18)33-23(27(34)31)14-25(35)32-15-17-4-3-5-19(12-17)28(36)37/h3-13,23,30-31,36-37H,14-15H2,1-2H3,(H,32,35)/b30-16+,31-27+/t23-/m0/s1.
What are the key properties of [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid?
[3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid has a molecular weight of 531.81 g/mol, XLogP of 2.74, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]acetyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 90365162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).