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

C21H28BCl2N3O6 — CID 156687954

IUPAC2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)C[N+]1(C)C[C@@H](C)C(=O)O2
InChIInChI=1S/C21H28BCl2N3O6/c1-12(2)7-17(22-27(4,11-19(29)32-22)10-13(3)21(31)33-22)26-18(28)9-25-20(30)15-8-14(23)5-6-16(15)24/h5-6,8,12-13,17H,7,9-11H2,1-4H3,(H,25,30)(H,26,28)/t13-,17+,22?,27?/m1/s1
InChIKeyNOOKCPVVRQBBKQ-PUJLBUQYSA-N
MW500.19 g/mol
LogP1.93
Rot. Bonds7

About 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

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 (PubChem CID 156687954) has the molecular formula C21H28BCl2N3O6 and a molecular weight of 500.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID156687954
Molecular FormulaC21H28BCl2N3O6
Molecular Weight500.19 g/mol
Exact Mass499.14
IUPAC Name2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)C[N+]1(C)C[C@@H](C)C(=O)O2
InChIInChI=1S/C21H28BCl2N3O6/c1-12(2)7-17(22-27(4,11-19(29)32-22)10-13(3)21(31)33-22)26-18(28)9-25-20(30)15-8-14(23)5-6-16(15)24/h5-6,8,12-13,17H,7,9-11H2,1-4H3,(H,25,30)(H,26,28)/t13-,17+,22?,27?/m1/s1
InChIKeyNOOKCPVVRQBBKQ-PUJLBUQYSA-N
XLogP1.93
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.19
LogP ≤ 51.93
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)-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 with MolForge

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Related Compounds

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
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
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-[(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-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
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)-1-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 140759242
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)-3-methyl-1-(3,3,4,4-tetramethyloxaboretan-2-yl)butyl]amino]-2-oxoethyl]benzamide;ethane
CID 142533840
3-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 91795654
2,5-dichloro-N-[(2S)-1-[[(1R)-1-[(3S,4R,6R)-5-ethyl-3,4,6-trimethyl-7-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 156688144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OC(=O)C[N+]1(C)C[C@@H](C)C(=O)O2.
What is the InChIKey of 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?
The InChIKey is NOOKCPVVRQBBKQ-PUJLBUQYSA-N. The full InChI is InChI=1S/C21H28BCl2N3O6/c1-12(2)7-17(22-27(4,11-19(29)32-22)10-13(3)21(31)33-22)26-18(28)9-25-20(30)15-8-14(23)5-6-16(15)24/h5-6,8,12-13,17H,7,9-11H2,1-4H3,(H,25,30)(H,26,28)/t13-,17+,22?,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.19 g/mol, XLogP of 1.93, 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)-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 is sourced from PubChem (CID 156687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).