4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid

C26H34N4O6 — CID 145227680

IUPAC4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)cc2C)n1)C(CC)N(O)C=O
InChIInChI=1S/C26H34N4O6/c1-4-6-7-9-20(23(5-2)30(36)16-31)24(32)27-15-28-25(33)22-11-8-10-21(29-22)19-13-12-18(26(34)35)14-17(19)3/h8,10-14,16,20,23,36H,4-7,9,15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)
InChIKeyJUMCUDCHALIQEG-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.38
Rot. Bonds14

About 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid

4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid (PubChem CID 145227680) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid
PubChem CID145227680
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)cc2C)n1)C(CC)N(O)C=O
InChIInChI=1S/C26H34N4O6/c1-4-6-7-9-20(23(5-2)30(36)16-31)24(32)27-15-28-25(33)22-11-8-10-21(29-22)19-13-12-18(26(34)35)14-17(19)3/h8,10-14,16,20,23,36H,4-7,9,15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35)
InChIKeyJUMCUDCHALIQEG-UHFFFAOYSA-N
XLogP3.38
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]phthalic acid
CID 145227837
(2S)-2-[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]butanedioic acid;hydrochloride
CID 155556559
2-[[4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]benzoyl]amino]pentanedioic acid
CID 145227708
[[4-[6-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]-2-pyridinyl]-2-hydroxybenzoyl]amino]methylphosphonic acid
CID 145227922
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
2-(3-ethoxy-4-methylphenyl)-N-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methyl]pyrimidine-4-carboxamide;formaldehyde;methanol
CID 145227897
N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]-3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzamide
CID 145227715
2-[carboxymethyl-[4-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123988645
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055
[2-ethoxy-4-[3-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]phenyl]phenyl]phosphonic acid
CID 154505329
(2R)-N-(aminomethyl)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanamide
CID 118225714
2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]thiophen-2-yl]benzoyl]amino]acetic acid
CID 144883902

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid (CID 145227680) is 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid is CCCCCC(C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)O)cc2C)n1)C(CC)N(O)C=O.
What is the InChIKey of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid?
The InChIKey is JUMCUDCHALIQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-4-6-7-9-20(23(5-2)30(36)16-31)24(32)27-15-28-25(33)22-11-8-10-21(29-22)19-13-12-18(26(34)35)14-17(19)3/h8,10-14,16,20,23,36H,4-7,9,15H2,1-3H3,(H,27,32)(H,28,33)(H,34,35).
What are the key properties of 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid?
4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid has a molecular weight of 498.58 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]-2-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 145227680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).