(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide

C29H34N4O7 — CID 52942643

IUPAC(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc(OC)c1OC
InChIInChI=1S/C29H34N4O7/c1-38-23-17-19(18-24(39-2)28(23)40-3)14-15-25(34)31-22(11-5-4-6-13-26(35)33-37)29(36)32-21-12-7-9-20-10-8-16-30-27(20)21/h7-10,12,14-18,22,37H,4-6,11,13H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/b15-14+/t22-/m0/s1
InChIKeyUZUDWJNHODKZHC-FRFYRWIFSA-N
MW550.61 g/mol
LogP3.85
Rot. Bonds14

About (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide

(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide (PubChem CID 52942643) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide.

Molecular Properties

Compound Name(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide
PubChem CID52942643
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide
SMILESCOc1cc(/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc(OC)c1OC
InChIInChI=1S/C29H34N4O7/c1-38-23-17-19(18-24(39-2)28(23)40-3)14-15-25(34)31-22(11-5-4-6-13-26(35)33-37)29(36)32-21-12-7-9-20-10-8-16-30-27(20)21/h7-10,12,14-18,22,37H,4-6,11,13H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/b15-14+/t22-/m0/s1
InChIKeyUZUDWJNHODKZHC-FRFYRWIFSA-N
XLogP3.85
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.85
H-Bond Donors ≤ 54
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': '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)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide?
The IUPAC name of (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide (CID 52942643) is (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide.
What is the SMILES notation for (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide?
The canonical SMILES for (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide is COc1cc(/C=C/C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc2cccc3cccnc23)cc(OC)c1OC.
What is the InChIKey of (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide?
The InChIKey is UZUDWJNHODKZHC-FRFYRWIFSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-38-23-17-19(18-24(39-2)28(23)40-3)14-15-25(34)31-22(11-5-4-6-13-26(35)33-37)29(36)32-21-12-7-9-20-10-8-16-30-27(20)21/h7-10,12,14-18,22,37H,4-6,11,13H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/b15-14+/t22-/m0/s1.
What are the key properties of (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide?
(2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide has a molecular weight of 550.61 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-hydroxy-N-quinolin-8-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]octanediamide is sourced from PubChem (CID 52942643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).