4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid

C30H30N6O9 — CID 141280518

IUPAC4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCN(C(=O)O)CC3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C30H30N6O9/c1-18(37)35(42)27(31)20-3-7-23(8-4-20)44-25-15-22(29(39)33-11-13-34(14-12-33)30(40)41)16-26(17-25)45-24-9-5-21(6-10-24)28(32)36(43)19(2)38/h3-10,15-17,31-32,42-43H,11-14H2,1-2H3,(H,40,41)/b31-27-,32-28-
InChIKeyIUMDAAQWMZASNS-YDWWYXFJSA-N
MW618.60 g/mol
LogP3.83
Rot. Bonds7

About 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid

4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid (PubChem CID 141280518) has the molecular formula C30H30N6O9 and a molecular weight of 618.60 g/mol. Its IUPAC name is 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
PubChem CID141280518
Molecular FormulaC30H30N6O9
Molecular Weight618.60 g/mol
Exact Mass618.21
IUPAC Name4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
SMILES[H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCN(C(=O)O)CC3)c2)cc1)N(O)C(C)=O
InChIInChI=1S/C30H30N6O9/c1-18(37)35(42)27(31)20-3-7-23(8-4-20)44-25-15-22(29(39)33-11-13-34(14-12-33)30(40)41)16-26(17-25)45-24-9-5-21(6-10-24)28(32)36(43)19(2)38/h3-10,15-17,31-32,42-43H,11-14H2,1-2H3,(H,40,41)/b31-27-,32-28-
InChIKeyIUMDAAQWMZASNS-YDWWYXFJSA-N
XLogP3.83
TPSA208.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 157371535
3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
CID 141280421
N-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]phenyl]piperidine-4-carboxamide
CID 141280420
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
2,6-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 90994799
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
2,2-dimethyl-1-[4-(4-phenoxybenzoyl)piperazin-1-yl]propan-1-one
CID 52573410

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid (CID 141280518) is 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid is [H]/N=C(/c1ccc(Oc2cc(Oc3ccc(/C(=N/[H])N(O)C(C)=O)cc3)cc(C(=O)N3CCN(C(=O)O)CC3)c2)cc1)N(O)C(C)=O.
What is the InChIKey of 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid?
The InChIKey is IUMDAAQWMZASNS-YDWWYXFJSA-N. The full InChI is InChI=1S/C30H30N6O9/c1-18(37)35(42)27(31)20-3-7-23(8-4-20)44-25-15-22(29(39)33-11-13-34(14-12-33)30(40)41)16-26(17-25)45-24-9-5-21(6-10-24)28(32)36(43)19(2)38/h3-10,15-17,31-32,42-43H,11-14H2,1-2H3,(H,40,41)/b31-27-,32-28-.
What are the key properties of 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid?
4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid has a molecular weight of 618.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141280518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).