N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide

C46H64B2N4O6 — CID 15980013

IUPACN-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(Cc1ccc(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B2OCC(C)(C)CO2)cc1)Cc1ccccc1B1OCC(C)(C)CO1
InChIInChI=1S/C46H64B2N4O6/c1-35(2)43(53)49-23-13-25-51(29-39-15-9-11-17-41(39)47-55-31-45(5,6)32-56-47)27-37-19-21-38(22-20-37)28-52(26-14-24-50-44(54)36(3)4)30-40-16-10-12-18-42(40)48-57-33-46(7,8)34-58-48/h9-12,15-22H,1,3,13-14,23-34H2,2,4-8H3,(H,49,53)(H,50,54)
InChIKeyRRWOZPVAHKDTJO-UHFFFAOYSA-N
MW790.66 g/mol
LogP5.39
Rot. Bonds20

About N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide

N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide (PubChem CID 15980013) has the molecular formula C46H64B2N4O6 and a molecular weight of 790.66 g/mol. Its IUPAC name is N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide
PubChem CID15980013
Molecular FormulaC46H64B2N4O6
Molecular Weight790.66 g/mol
Exact Mass790.50
IUPAC NameN-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(Cc1ccc(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B2OCC(C)(C)CO2)cc1)Cc1ccccc1B1OCC(C)(C)CO1
InChIInChI=1S/C46H64B2N4O6/c1-35(2)43(53)49-23-13-25-51(29-39-15-9-11-17-41(39)47-55-31-45(5,6)32-56-47)27-37-19-21-38(22-20-37)28-52(26-14-24-50-44(54)36(3)4)30-40-16-10-12-18-42(40)48-57-33-46(7,8)34-58-48/h9-12,15-22H,1,3,13-14,23-34H2,2,4-8H3,(H,49,53)(H,50,54)
InChIKeyRRWOZPVAHKDTJO-UHFFFAOYSA-N
XLogP5.39
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

CID 153385010
CID 153385010
[2-[[methylamino-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid
CID 163431518
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
[2-[[[4-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl-[[4-[1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]methyl]amino]methyl]phenyl]boronic acid
CID 154026275
N-[4-(dimethylamino)-4-phenylbutyl]-2-methylprop-2-enamide
CID 87329807
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
3-[(2-borono-3,6-difluorophenyl)methyl-[[10-[[(2-borono-3,6-difluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-9-yl]methyl]amino]propanoic acid
CID 89009682
2-amino-N-[3-(dibenzylamino)propyl]acetamide;dihydrochloride
CID 119897269
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-1-ene
CID 91268844
[2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide
CID 160868813
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270599
[10-[3-[10-[[[2-borono-5-(dimethylsulfamoyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]-9-[[(2-borono-5-methylphenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]anthracen-2-yl]-5-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;3-(bromomethyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-N,N-dimethylbenzenesulfonamide;[7-(dimethylamino)-5,5-dimethyl-10-[3-methyl-5-[9-(8-methyl-7-oxonon-8-enyl)-10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]anthracen-2-yl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 161033735

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide (CID 15980013) is N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCN(Cc1ccc(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B2OCC(C)(C)CO2)cc1)Cc1ccccc1B1OCC(C)(C)CO1.
What is the InChIKey of N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide?
The InChIKey is RRWOZPVAHKDTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64B2N4O6/c1-35(2)43(53)49-23-13-25-51(29-39-15-9-11-17-41(39)47-55-31-45(5,6)32-56-47)27-37-19-21-38(22-20-37)28-52(26-14-24-50-44(54)36(3)4)30-40-16-10-12-18-42(40)48-57-33-46(7,8)34-58-48/h9-12,15-22H,1,3,13-14,23-34H2,2,4-8H3,(H,49,53)(H,50,54).
What are the key properties of N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide?
N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide has a molecular weight of 790.66 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[[4-[[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]methyl]amino]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 15980013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).