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

C20H27BCl2N2O5S — CID 140759242

IUPAC2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC[C@@H](C)S[C@@H](C)C(=O)O1
InChIInChI=1S/C20H27BCl2N2O5S/c1-11(2)7-17(21-29-10-12(3)31-13(4)20(28)30-21)25-18(26)9-24-19(27)15-8-14(22)5-6-16(15)23/h5-6,8,11-13,17H,7,9-10H2,1-4H3,(H,24,27)(H,25,26)/t12-,13+,17+/m1/s1
InChIKeyDDZZPUFCUJGNPY-IGCXYCKISA-N
MW489.23 g/mol
LogP3.37
Rot. Bonds7

About 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

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 (PubChem CID 140759242) has the molecular formula C20H27BCl2N2O5S and a molecular weight of 489.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID140759242
Molecular FormulaC20H27BCl2N2O5S
Molecular Weight489.23 g/mol
Exact Mass488.11
IUPAC Name2,5-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
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC[C@@H](C)S[C@@H](C)C(=O)O1
InChIInChI=1S/C20H27BCl2N2O5S/c1-11(2)7-17(21-29-10-12(3)31-13(4)20(28)30-21)25-18(26)9-24-19(27)15-8-14(22)5-6-16(15)23/h5-6,8,11-13,17H,7,9-10H2,1-4H3,(H,24,27)(H,25,26)/t12-,13+,17+/m1/s1
InChIKeyDDZZPUFCUJGNPY-IGCXYCKISA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.23
LogP ≤ 53.37
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-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide with MolForge

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Related Compounds

2,5-dichloro-N-[(4R)-4-[(5R,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-6-methyl-2-oxoheptyl]benzamide
CID 159555630
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)-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-(3,4-dimethyloxaboretan-2-yl)-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 142418320
(4S)-4-(carboxymethyl)-2-[(1S)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 76967437
N-[2-[[(1R)-1-[4,4-bis[2-(dimethylamino)-2-oxoethyl]-5-oxo-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]-2,5-dichlorobenzamide
CID 140759194
(4S)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-4-(2-methoxy-2-oxoethyl)-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 154504530
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-[(4R)-6-methyl-2-oxo-4-[(5S,7S)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079016
2,5-dichloro-N-[(4R)-6-methyl-2-oxo-4-[(5S,7R)-5,6,7-trimethyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]heptyl]benzamide
CID 161079014
CID 123415418
CID 123415418
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC[C@@H](C)S[C@@H](C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is DDZZPUFCUJGNPY-IGCXYCKISA-N. The full InChI is InChI=1S/C20H27BCl2N2O5S/c1-11(2)7-17(21-29-10-12(3)31-13(4)20(28)30-21)25-18(26)9-24-19(27)15-8-14(22)5-6-16(15)23/h5-6,8,11-13,17H,7,9-10H2,1-4H3,(H,24,27)(H,25,26)/t12-,13+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.23 g/mol, XLogP of 3.37, 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-[(5S,7R)-5,7-dimethyl-4-oxo-1,3,6,2-dioxathiaborocan-2-yl]-3-methylbutyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 140759242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).