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

C19H26BCl2N3O5 — CID 156688136

IUPAC2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OCC[N+]1(C)CC(=O)O2
InChIInChI=1S/C19H26BCl2N3O5/c1-12(2)8-16(20-25(3,6-7-29-20)11-18(27)30-20)24-17(26)10-23-19(28)14-9-13(21)4-5-15(14)22/h4-5,9,12,16H,6-8,10-11H2,1-3H3,(H,23,28)(H,24,26)/t16-,20?,25?/m0/s1
InChIKeyBITDKDVWOREFPI-UTWIVMAMSA-N
MW458.15 g/mol
LogP1.77
Rot. Bonds7

About 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

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 (PubChem CID 156688136) has the molecular formula C19H26BCl2N3O5 and a molecular weight of 458.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID156688136
Molecular FormulaC19H26BCl2N3O5
Molecular Weight458.15 g/mol
Exact Mass457.13
IUPAC Name2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OCC[N+]1(C)CC(=O)O2
InChIInChI=1S/C19H26BCl2N3O5/c1-12(2)8-16(20-25(3,6-7-29-20)11-18(27)30-20)24-17(26)10-23-19(28)14-9-13(21)4-5-15(14)22/h4-5,9,12,16H,6-8,10-11H2,1-3H3,(H,23,28)(H,24,26)/t16-,20?,25?/m0/s1
InChIKeyBITDKDVWOREFPI-UTWIVMAMSA-N
XLogP1.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)[B-]12OCC[N+]1(C)CC(=O)O2.
What is the InChIKey of 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?
The InChIKey is BITDKDVWOREFPI-UTWIVMAMSA-N. The full InChI is InChI=1S/C19H26BCl2N3O5/c1-12(2)8-16(20-25(3,6-7-29-20)11-18(27)30-20)24-17(26)10-23-19(28)14-9-13(21)4-5-15(14)22/h4-5,9,12,16H,6-8,10-11H2,1-3H3,(H,23,28)(H,24,26)/t16-,20?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.15 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).