CID 44519951

C28H29FeN5O4+2 — CID 44519951

IUPAC—
SMILESCC(=O)O.O=C(O)[C@H](Cc1cnc[nH]1)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H20N5O2.C5H5.C2H4O2.Fe/c27-21(28)19(10-17-12-22-14-24-17)23-11-16-13-26(18-8-2-1-3-9-18)25-20(16)15-6-4-5-7-15;1-2-4-5-3-1;1-2(3)4;/h1-9,12-14,19,23H,10-11H2,(H,22,24)(H,27,28);1-5H;1H3,(H,3,4);/q;;;+2/t19-;;;/m0.../s1
InChIKeyJPCPYTCVGVWBDM-VLEZWVESSA-N
MW555.42 g/mol
LogP3.24
Rot. Bonds8

About CID 44519951

CID 44519951 (PubChem CID 44519951) has the molecular formula C28H29FeN5O4+2 and a molecular weight of 555.42 g/mol.

Molecular Properties

Compound NameCID 44519951
PubChem CID44519951
Molecular FormulaC28H29FeN5O4+2
Molecular Weight555.42 g/mol
Exact Mass555.16
IUPAC Name—
SMILESCC(=O)O.O=C(O)[C@H](Cc1cnc[nH]1)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H20N5O2.C5H5.C2H4O2.Fe/c27-21(28)19(10-17-12-22-14-24-17)23-11-16-13-26(18-8-2-1-3-9-18)25-20(16)15-6-4-5-7-15;1-2-4-5-3-1;1-2(3)4;/h1-9,12-14,19,23H,10-11H2,(H,22,24)(H,27,28);1-5H;1H3,(H,3,4);/q;;;+2/t19-;;;/m0.../s1
InChIKeyJPCPYTCVGVWBDM-VLEZWVESSA-N
XLogP3.24
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.42
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
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4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
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CID 162305209
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
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(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 44519951?
The IUPAC name of CID 44519951 (CID 44519951) is not available.
What is the SMILES notation for CID 44519951?
The canonical SMILES for CID 44519951 is CC(=O)O.O=C(O)[C@H](Cc1cnc[nH]1)NCc1cn(-c2ccccc2)nc1[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44519951?
The InChIKey is JPCPYTCVGVWBDM-VLEZWVESSA-N. The full InChI is InChI=1S/C21H20N5O2.C5H5.C2H4O2.Fe/c27-21(28)19(10-17-12-22-14-24-17)23-11-16-13-26(18-8-2-1-3-9-18)25-20(16)15-6-4-5-7-15;1-2-4-5-3-1;1-2(3)4;/h1-9,12-14,19,23H,10-11H2,(H,22,24)(H,27,28);1-5H;1H3,(H,3,4);/q;;;+2/t19-;;;/m0.../s1.
What are the key properties of CID 44519951?
CID 44519951 has a molecular weight of 555.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44519951 is sourced from PubChem (CID 44519951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).