(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide

C28H30N2O5 — CID 59107324

IUPAC(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide
SMILESCCCCC(C(=O)N[C@@H](CC)c1ccc2c(c1)OCO2)n1cccc(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H30N2O5/c1-3-5-13-23(27(32)29-22(4-2)20-14-15-24-25(17-20)35-18-34-24)30-16-9-12-21(28(30)33)26(31)19-10-7-6-8-11-19/h6-12,14-17,22-23H,3-5,13,18H2,1-2H3,(H,29,32)/t22-,23?/m0/s1
InChIKeyCWXSVLCMPSBPLG-NQCNTLBGSA-N
MW474.56 g/mol
LogP4.81
Rot. Bonds10

About (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide

(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide (PubChem CID 59107324) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide
PubChem CID59107324
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide
SMILESCCCCC(C(=O)N[C@@H](CC)c1ccc2c(c1)OCO2)n1cccc(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H30N2O5/c1-3-5-13-23(27(32)29-22(4-2)20-14-15-24-25(17-20)35-18-34-24)30-16-9-12-21(28(30)33)26(31)19-10-7-6-8-11-19/h6-12,14-17,22-23H,3-5,13,18H2,1-2H3,(H,29,32)/t22-,23?/m0/s1
InChIKeyCWXSVLCMPSBPLG-NQCNTLBGSA-N
XLogP4.81
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide with MolForge

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzoyl-2-oxo-1-pyridinyl)hexanoylamino]propanoic acid
CID 57000521
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
N-[1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanamide
CID 20720648
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
CID 69088684
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(5-benzyl-3-methyl-6-oxopyridazin-1-yl)hexanoylamino]propanoic acid
CID 57057193
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
CID 23004213
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid
CID 91011251
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
2-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-5-methyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid
CID 154429137
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
CID 142653177
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide?
The IUPAC name of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide (CID 59107324) is (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide is CCCCC(C(=O)N[C@@H](CC)c1ccc2c(c1)OCO2)n1cccc(C(=O)c2ccccc2)c1=O.
What is the InChIKey of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide?
The InChIKey is CWXSVLCMPSBPLG-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-3-5-13-23(27(32)29-22(4-2)20-14-15-24-25(17-20)35-18-34-24)30-16-9-12-21(28(30)33)26(31)19-10-7-6-8-11-19/h6-12,14-17,22-23H,3-5,13,18H2,1-2H3,(H,29,32)/t22-,23?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide?
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide has a molecular weight of 474.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzoyl-2-oxo-1-pyridinyl)hexanamide is sourced from PubChem (CID 59107324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).