3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

C23H25N5O6 — CID 15870977

IUPAC3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(NC3=NCC(=O)N3)c2)cc1)C(=O)O
InChIInChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28,29)
InChIKeyHAVKADYFCFXNIM-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.97
Rot. Bonds8

About 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 15870977) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID15870977
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(NC3=NCC(=O)N3)c2)cc1)C(=O)O
InChIInChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28,29)
InChIKeyHAVKADYFCFXNIM-UHFFFAOYSA-N
XLogP1.97
TPSA158.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 15870977) is 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(NC3=NCC(=O)N3)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is HAVKADYFCFXNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-13(2)34-23(33)27-18(21(31)32)10-14-6-8-16(9-7-14)25-20(30)15-4-3-5-17(11-15)26-22-24-12-19(29)28-22/h3-9,11,13,18H,10,12H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)(H2,24,26,28,29).
What are the key properties of 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 467.48 g/mol, XLogP of 1.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(5-oxo-1,4-dihydroimidazol-2-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 15870977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).