4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane

C26H36N4O10 — CID 172938201

IUPAC4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane
SMILESC.C.C.N/C(=N\OC(=O)CCC(=O)O)c1ccc(OCOc2ccc(/C(N)=N/OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C23H24N4O10.3CH4/c24-22(26-36-20(32)11-9-18(28)29)14-1-5-16(6-2-14)34-13-35-17-7-3-15(4-8-17)23(25)27-37-21(33)12-10-19(30)31;;;/h1-8H,9-13H2,(H2,24,26)(H2,25,27)(H,28,29)(H,30,31);3*1H4
InChIKeyQHBITHVLSRGJHY-UHFFFAOYSA-N
MW564.59 g/mol
LogP3.07
Rot. Bonds14

About 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane

4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane (PubChem CID 172938201) has the molecular formula C26H36N4O10 and a molecular weight of 564.59 g/mol. Its IUPAC name is 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane.

Molecular Properties

Compound Name4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane
PubChem CID172938201
Molecular FormulaC26H36N4O10
Molecular Weight564.59 g/mol
Exact Mass564.24
IUPAC Name4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane
SMILESC.C.C.N/C(=N\OC(=O)CCC(=O)O)c1ccc(OCOc2ccc(/C(N)=N/OC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C23H24N4O10.3CH4/c24-22(26-36-20(32)11-9-18(28)29)14-1-5-16(6-2-14)34-13-35-17-7-3-15(4-8-17)23(25)27-37-21(33)12-10-19(30)31;;;/h1-8H,9-13H2,(H2,24,26)(H2,25,27)(H,28,29)(H,30,31);3*1H4
InChIKeyQHBITHVLSRGJHY-UHFFFAOYSA-N
XLogP3.07
TPSA222.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane with MolForge

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Related Compounds

4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
[[amino(phenyl)methylidene]amino] 4-phenoxybutanoate
CID 2195339
[[amino-(4-methylphenyl)methylidene]amino] 4-phenoxybutanoate
CID 2238445
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
4-(4-carbamoylphenoxy)-4-oxobutanoic acid
CID 141195001
3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
CID 144516272
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane?
The IUPAC name of 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane (CID 172938201) is 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane.
What is the SMILES notation for 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane?
The canonical SMILES for 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane is C.C.C.N/C(=N\OC(=O)CCC(=O)O)c1ccc(OCOc2ccc(/C(N)=N/OC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane?
The InChIKey is QHBITHVLSRGJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O10.3CH4/c24-22(26-36-20(32)11-9-18(28)29)14-1-5-16(6-2-14)34-13-35-17-7-3-15(4-8-17)23(25)27-37-21(33)12-10-19(30)31;;;/h1-8H,9-13H2,(H2,24,26)(H2,25,27)(H,28,29)(H,30,31);3*1H4.
What are the key properties of 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane?
4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane has a molecular weight of 564.59 g/mol, XLogP of 3.07, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[amino-[4-[[4-[(Z)-N'-(3-carboxypropanoyloxy)carbamimidoyl]phenoxy]methoxy]phenyl]methylidene]amino]oxy-4-oxobutanoic acid;methane is sourced from PubChem (CID 172938201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).