(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid

C18H29FN6O7 — CID 122631280

IUPAC(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(O)C(=O)NCCCCCNC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C18H29FN6O7/c19-8-4-5-13-11-24(23-22-13)12-15(26)20-9-2-1-3-10-21-18(31)25(32)14(17(29)30)6-7-16(27)28/h11,14,32H,1-10,12H2,(H,20,26)(H,21,31)(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyHTEQXRKTMWPVRD-AWEZNQCLSA-N
MW460.46 g/mol
LogP0.19
Rot. Bonds16

About (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid

(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid (PubChem CID 122631280) has the molecular formula C18H29FN6O7 and a molecular weight of 460.46 g/mol. Its IUPAC name is (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid
PubChem CID122631280
Molecular FormulaC18H29FN6O7
Molecular Weight460.46 g/mol
Exact Mass460.21
IUPAC Name(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(O)C(=O)NCCCCCNC(=O)Cn1cc(CCCF)nn1
InChIInChI=1S/C18H29FN6O7/c19-8-4-5-13-11-24(23-22-13)12-15(26)20-9-2-1-3-10-21-18(31)25(32)14(17(29)30)6-7-16(27)28/h11,14,32H,1-10,12H2,(H,20,26)(H,21,31)(H,27,28)(H,29,30)/t14-/m0/s1
InChIKeyHTEQXRKTMWPVRD-AWEZNQCLSA-N
XLogP0.19
TPSA186.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid?
The IUPAC name of (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid (CID 122631280) is (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N(O)C(=O)NCCCCCNC(=O)Cn1cc(CCCF)nn1.
What is the InChIKey of (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid?
The InChIKey is HTEQXRKTMWPVRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29FN6O7/c19-8-4-5-13-11-24(23-22-13)12-15(26)20-9-2-1-3-10-21-18(31)25(32)14(17(29)30)6-7-16(27)28/h11,14,32H,1-10,12H2,(H,20,26)(H,21,31)(H,27,28)(H,29,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid?
(2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid has a molecular weight of 460.46 g/mol, XLogP of 0.19, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]pentylcarbamoyl-hydroxyamino]pentanedioic acid is sourced from PubChem (CID 122631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).