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

C40H41B2F4N3O7 — CID 89009682

IUPAC3-[(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
SMILESC=C(C)C(=O)NCCCN(Cc1c(F)ccc(F)c1B(O)O)Cc1c2ccccc2c(CN(CCC(=O)O)Cc2c(F)ccc(F)c2B(O)O)c2ccccc12
InChIInChI=1S/C40H41B2F4N3O7/c1-24(2)40(52)47-17-7-18-48(22-31-33(43)12-14-35(45)38(31)41(53)54)20-29-25-8-3-5-10-27(25)30(28-11-6-4-9-26(28)29)21-49(19-16-37(50)51)23-32-34(44)13-15-36(46)39(32)42(55)56/h3-6,8-15,53-56H,1,7,16-23H2,2H3,(H,47,52)(H,50,51)
InChIKeyFHQWMXOCAPMSQU-UHFFFAOYSA-N
MW773.40 g/mol
LogP3.47
Rot. Bonds18

About 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

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 (PubChem CID 89009682) has the molecular formula C40H41B2F4N3O7 and a molecular weight of 773.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID89009682
Molecular FormulaC40H41B2F4N3O7
Molecular Weight773.40 g/mol
Exact Mass773.31
IUPAC Name3-[(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
SMILESC=C(C)C(=O)NCCCN(Cc1c(F)ccc(F)c1B(O)O)Cc1c2ccccc2c(CN(CCC(=O)O)Cc2c(F)ccc(F)c2B(O)O)c2ccccc12
InChIInChI=1S/C40H41B2F4N3O7/c1-24(2)40(52)47-17-7-18-48(22-31-33(43)12-14-35(45)38(31)41(53)54)20-29-25-8-3-5-10-27(25)30(28-11-6-4-9-26(28)29)21-49(19-16-37(50)51)23-32-34(44)13-15-36(46)39(32)42(55)56/h3-6,8-15,53-56H,1,7,16-23H2,2H3,(H,47,52)(H,50,51)
InChIKeyFHQWMXOCAPMSQU-UHFFFAOYSA-N
XLogP3.47
TPSA153.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.40
LogP ≤ 53.47
H-Bond Donors ≤ 56
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)NCCCN(Cc1c(F)ccc(F)c1B(O)O)Cc1c2ccccc2c(CN(CCC(=O)O)Cc2c(F)ccc(F)c2B(O)O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is FHQWMXOCAPMSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41B2F4N3O7/c1-24(2)40(52)47-17-7-18-48(22-31-33(43)12-14-35(45)38(31)41(53)54)20-29-25-8-3-5-10-27(25)30(28-11-6-4-9-26(28)29)21-49(19-16-37(50)51)23-32-34(44)13-15-36(46)39(32)42(55)56/h3-6,8-15,53-56H,1,7,16-23H2,2H3,(H,47,52)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 773.40 g/mol, XLogP of 3.47, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89009682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).