2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide

C22H28BCl2N3O6 — CID 156688041

IUPAC2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)[C@H]3CCC[C@H](C(=O)O1)[N+]32C
InChIInChI=1S/C22H28BCl2N3O6/c1-12(2)9-18(27-19(29)11-26-20(30)14-10-13(24)7-8-15(14)25)23-28(3)16(21(31)33-23)5-4-6-17(28)22(32)34-23/h7-8,10,12,16-18H,4-6,9,11H2,1-3H3,(H,26,30)(H,27,29)/t16-,17-,18+,23?,28?/m1/s1
InChIKeyRGDHEFMBBASBHL-SIERSRBESA-N
MW512.20 g/mol
LogP2.21
Rot. Bonds7

About 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide

2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide (PubChem CID 156688041) has the molecular formula C22H28BCl2N3O6 and a molecular weight of 512.20 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide
PubChem CID156688041
Molecular FormulaC22H28BCl2N3O6
Molecular Weight512.20 g/mol
Exact Mass511.14
IUPAC Name2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)[C@H]3CCC[C@H](C(=O)O1)[N+]32C
InChIInChI=1S/C22H28BCl2N3O6/c1-12(2)9-18(27-19(29)11-26-20(30)14-10-13(24)7-8-15(14)25)23-28(3)16(21(31)33-23)5-4-6-17(28)22(32)34-23/h7-8,10,12,16-18H,4-6,9,11H2,1-3H3,(H,26,30)(H,27,29)/t16-,17-,18+,23?,28?/m1/s1
InChIKeyRGDHEFMBBASBHL-SIERSRBESA-N
XLogP2.21
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.20
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

2,5-dichloro-N-[2-[[(1R)-1-[(4R)-4,6-dimethyl-3,8-dioxo-2,9-dioxa-6-azonia-1-boranuidabicyclo[4.3.0]nonan-1-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 156687954
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(5-methyl-3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-2-oxoethyl]benzamide
CID 156688136
methyl (4R,5R)-1-[1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-3-oxo-2,7-dioxa-6-aza-1-boranuidabicyclo[2.2.1]heptane-5-carboxylate
CID 156688082
CID 123415418
CID 123415418
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759178
2,5-dichloro-N-[2-[[(1R)-1-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 142418320
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
CID 142533840
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(5R)-4-oxo-5-phenyl-1,3,2-dioxaborolan-2-yl]butyl]amino]-2-oxoethyl]benzamide
CID 69035657
2,5-dichloro-N-[2-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759242
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
5-chloro-2-hydroxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 43402430

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide (CID 156688041) is 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)[C@H]3CCC[C@H](C(=O)O1)[N+]32C.
What is the InChIKey of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide?
The InChIKey is RGDHEFMBBASBHL-SIERSRBESA-N. The full InChI is InChI=1S/C22H28BCl2N3O6/c1-12(2)9-18(27-19(29)11-26-20(30)14-10-13(24)7-8-15(14)25)23-28(3)16(21(31)33-23)5-4-6-17(28)22(32)34-23/h7-8,10,12,16-18H,4-6,9,11H2,1-3H3,(H,26,30)(H,27,29)/t16-,17-,18+,23?,28?/m1/s1.
What are the key properties of 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide?
2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide has a molecular weight of 512.20 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[[(1R)-3-methyl-1-[(1R,7R)-11-methyl-2,6-dioxo-3,5-dioxa-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 156688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).