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

C19H23BCl2N3O7- — CID 156688082

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1N[B-]2(C(CC(C)C)NC(=O)CNC(=O)c3cc(Cl)ccc3Cl)OC(=O)[C@@H]1O2
InChIInChI=1S/C19H23BCl2N3O7/c1-9(2)6-13(20-25-15(18(28)30-3)16(31-20)19(29)32-20)24-14(26)8-23-17(27)11-7-10(21)4-5-12(11)22/h4-5,7,9,13,15-16,25H,6,8H2,1-3H3,(H,23,27)(H,24,26)/q-1/t13?,15-,16-,20?/m1/s1
InChIKeyMDPJDSMVXRMMKN-YEHZLQJGSA-N
MW487.13 g/mol
LogP0.82
Rot. Bonds8

About 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

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 (PubChem CID 156688082) has the molecular formula C19H23BCl2N3O7- and a molecular weight of 487.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID156688082
Molecular FormulaC19H23BCl2N3O7-
Molecular Weight487.13 g/mol
Exact Mass486.10
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1N[B-]2(C(CC(C)C)NC(=O)CNC(=O)c3cc(Cl)ccc3Cl)OC(=O)[C@@H]1O2
InChIInChI=1S/C19H23BCl2N3O7/c1-9(2)6-13(20-25-15(18(28)30-3)16(31-20)19(29)32-20)24-14(26)8-23-17(27)11-7-10(21)4-5-12(11)22/h4-5,7,9,13,15-16,25H,6,8H2,1-3H3,(H,23,27)(H,24,26)/q-1/t13?,15-,16-,20?/m1/s1
InChIKeyMDPJDSMVXRMMKN-YEHZLQJGSA-N
XLogP0.82
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2,5-dichloro-N-[2-[[(1R)-1-dimethylboranyl-3-methylbutyl]amino]-2-oxoethyl]benzamide
CID 59441524
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
CID 123415418
CID 123415418
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-[(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-4,8-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
methyl (4R,5R)-2-[(4R)-1-[(2,5-dichlorobenzoyl)amino]-6-methyl-2-oxoheptan-4-yl]-5-hydroxy-6-oxo-1,3,2-dioxaborinane-4-carboxylate
CID 148812758
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1N[B-]2(C(CC(C)C)NC(=O)CNC(=O)c3cc(Cl)ccc3Cl)OC(=O)[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is MDPJDSMVXRMMKN-YEHZLQJGSA-N. The full InChI is InChI=1S/C19H23BCl2N3O7/c1-9(2)6-13(20-25-15(18(28)30-3)16(31-20)19(29)32-20)24-14(26)8-23-17(27)11-7-10(21)4-5-12(11)22/h4-5,7,9,13,15-16,25H,6,8H2,1-3H3,(H,23,27)(H,24,26)/q-1/t13?,15-,16-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.13 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156688082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).