4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

C49H55N7O5 — CID 118534797

IUPAC4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C49H55N7O5/c1-49(2,3)61-48(59)56(33-38-18-20-41(21-19-38)47(57)58)26-12-13-27-60-46-29-39(31-54(34-42-14-4-8-22-50-42)35-43-15-5-9-23-51-43)28-40(30-46)32-55(36-44-16-6-10-24-52-44)37-45-17-7-11-25-53-45/h4-11,14-25,28-30H,12-13,26-27,31-37H2,1-3H3,(H,57,58)
InChIKeyKABGAZDVGDBGOM-UHFFFAOYSA-N
MW822.02 g/mol
LogP8.97
Rot. Bonds21

About 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid

4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (PubChem CID 118534797) has the molecular formula C49H55N7O5 and a molecular weight of 822.02 g/mol. Its IUPAC name is 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
PubChem CID118534797
Molecular FormulaC49H55N7O5
Molecular Weight822.02 g/mol
Exact Mass821.43
IUPAC Name4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C49H55N7O5/c1-49(2,3)61-48(59)56(33-38-18-20-41(21-19-38)47(57)58)26-12-13-27-60-46-29-39(31-54(34-42-14-4-8-22-50-42)35-43-15-5-9-23-51-43)28-40(30-46)32-55(36-44-16-6-10-24-52-44)37-45-17-7-11-25-53-45/h4-11,14-25,28-30H,12-13,26-27,31-37H2,1-3H3,(H,57,58)
InChIKeyKABGAZDVGDBGOM-UHFFFAOYSA-N
XLogP8.97
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.02
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid (CID 118534797) is 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
The InChIKey is KABGAZDVGDBGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N7O5/c1-49(2,3)61-48(59)56(33-38-18-20-41(21-19-38)47(57)58)26-12-13-27-60-46-29-39(31-54(34-42-14-4-8-22-50-42)35-43-15-5-9-23-51-43)28-40(30-46)32-55(36-44-16-6-10-24-52-44)37-45-17-7-11-25-53-45/h4-11,14-25,28-30H,12-13,26-27,31-37H2,1-3H3,(H,57,58).
What are the key properties of 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid?
4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid has a molecular weight of 822.02 g/mol, XLogP of 8.97, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 118534797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).