(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid

C24H25N3O4 — CID 58840912

IUPAC(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
SMILESO=C(O)CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C24H25N3O4/c28-22(29)12-6-2-5-11-21(27-23(30)17-8-3-1-4-9-17)24(31)26-19-13-14-20-18(16-19)10-7-15-25-20/h1,3-4,7-10,13-16,21H,2,5-6,11-12H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyAWMFPMZOSHHOND-NRFANRHFSA-N
MW419.48 g/mol
LogP4.01
Rot. Bonds10

About (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid

(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid (PubChem CID 58840912) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid.

Molecular Properties

Compound Name(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
PubChem CID58840912
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
SMILESO=C(O)CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIInChI=1S/C24H25N3O4/c28-22(29)12-6-2-5-11-21(27-23(30)17-8-3-1-4-9-17)24(31)26-19-13-14-20-18(16-19)10-7-15-25-20/h1,3-4,7-10,13-16,21H,2,5-6,11-12H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyAWMFPMZOSHHOND-NRFANRHFSA-N
XLogP4.01
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
N-quinolin-6-ylbenzamide
CID 833617
N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]quinoxaline-2-carboxamide
CID 6723510
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N-[3-hydroxy-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]pyrazine-2-carboxamide
CID 3652353
2-benzamido-N'-nitroso-N-phenyloctanediamide
CID 163993312
N-[4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 3024355
N-[(2S)-3-hydroxy-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 6723057
2,3-dimethyl-4-oxo-4-(quinolin-6-ylamino)butanoic acid
CID 103498293
5-chloro-N-quinolin-6-ylpentanamide
CID 55097309
N,N'-di(quinolin-6-yl)propanediamide
CID 2837594
(2S)-4-hydroxy-2-(quinoline-6-carbonylamino)butanoic acid
CID 107821934

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid?
The IUPAC name of (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid (CID 58840912) is (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid.
What is the SMILES notation for (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid?
The canonical SMILES for (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid is O=C(O)CCCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ncccc2c1.
What is the InChIKey of (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid?
The InChIKey is AWMFPMZOSHHOND-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-22(29)12-6-2-5-11-21(27-23(30)17-8-3-1-4-9-17)24(31)26-19-13-14-20-18(16-19)10-7-15-25-20/h1,3-4,7-10,13-16,21H,2,5-6,11-12H2,(H,26,31)(H,27,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid?
(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid is sourced from PubChem (CID 58840912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).