(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide

C24H26N4O5 — CID 52943860

IUPAC(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide
SMILESO=C(/C=C/c1ccco1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C24H26N4O5/c29-21(14-13-18-9-6-16-33-18)26-20(10-2-1-3-12-22(30)28-32)24(31)27-19-11-4-7-17-8-5-15-25-23(17)19/h4-9,11,13-16,20,32H,1-3,10,12H2,(H,26,29)(H,27,31)(H,28,30)/b14-13+/t20-/m0/s1
InChIKeyOEWLYCUGZHQHJW-AIGDTVQASA-N
MW450.50 g/mol
LogP3.42
Rot. Bonds11

About (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide

(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide (PubChem CID 52943860) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide
PubChem CID52943860
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide
SMILESO=C(/C=C/c1ccco1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C24H26N4O5/c29-21(14-13-18-9-6-16-33-18)26-20(10-2-1-3-12-22(30)28-32)24(31)27-19-11-4-7-17-8-5-15-25-23(17)19/h4-9,11,13-16,20,32H,1-3,10,12H2,(H,26,29)(H,27,31)(H,28,30)/b14-13+/t20-/m0/s1
InChIKeyOEWLYCUGZHQHJW-AIGDTVQASA-N
XLogP3.42
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide?
The IUPAC name of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide (CID 52943860) is (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide?
The canonical SMILES for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide is O=C(/C=C/c1ccco1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide?
The InChIKey is OEWLYCUGZHQHJW-AIGDTVQASA-N. The full InChI is InChI=1S/C24H26N4O5/c29-21(14-13-18-9-6-16-33-18)26-20(10-2-1-3-12-22(30)28-32)24(31)27-19-11-4-7-17-8-5-15-25-23(17)19/h4-9,11,13-16,20,32H,1-3,10,12H2,(H,26,29)(H,27,31)(H,28,30)/b14-13+/t20-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide?
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide has a molecular weight of 450.50 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N'-hydroxy-N-quinolin-8-yloctanediamide is sourced from PubChem (CID 52943860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).