4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron

C22H36FeN4O13 — CID 45479492

IUPAC4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
SMILESCC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C22H36N4O13.Fe/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28;/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36);
InChIKeyJIONBNIINSMDDX-UHFFFAOYSA-N
MW620.39 g/mol
LogP-1.47
Rot. Bonds19

About 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron

4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron (PubChem CID 45479492) has the molecular formula C22H36FeN4O13 and a molecular weight of 620.39 g/mol. Its IUPAC name is 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron.

Molecular Properties

Compound Name4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
PubChem CID45479492
Molecular FormulaC22H36FeN4O13
Molecular Weight620.39 g/mol
Exact Mass620.16
IUPAC Name4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron
SMILESCC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C22H36N4O13.Fe/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28;/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36);
InChIKeyJIONBNIINSMDDX-UHFFFAOYSA-N
XLogP-1.47
TPSA271.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.39
LogP ≤ 5-1.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1-carboxy-3-hydroxypropyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 140946110
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
(2R)-5-[acetyl(hydroxy)amino]-2-[[(2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-tetradec-7-enoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 163061986
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
(2S)-2-(3,3-dimethylbutanoylamino)-6-(propan-2-ylamino)hexanoic acid
CID 134175354
(2S)-5-amino-2-[(3-hydroxy-3-methylbutanoyl)amino]-5-oxopentanoic acid
CID 90239937
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
(2S)-6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoic acid
CID 136811989
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron?
The IUPAC name of 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron (CID 45479492) is 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron.
What is the SMILES notation for 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron?
The canonical SMILES for 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron is CC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O.[Fe].
What is the InChIKey of 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron?
The InChIKey is JIONBNIINSMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O13.Fe/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28;/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36);.
What are the key properties of 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron?
4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron has a molecular weight of 620.39 g/mol, XLogP of -1.47, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid;iron is sourced from PubChem (CID 45479492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).