(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid

C25H28N4O4 — CID 134500053

IUPAC(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4cccnc4n3)C2=O)cn1
InChIInChI=1S/C25H28N4O4/c1-25(12-4-3-7-19-10-8-17-6-5-13-26-23(17)28-19)16-29(24(25)32)20(14-22(30)31)18-9-11-21(33-2)27-15-18/h5-6,8-11,13,15,20H,3-4,7,12,14,16H2,1-2H3,(H,30,31)/t20-,25?/m0/s1
InChIKeySZTQQHMKNJECIO-JINQPTGOSA-N
MW448.52 g/mol
LogP3.81
Rot. Bonds10

About (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid

(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid (PubChem CID 134500053) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid
PubChem CID134500053
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4cccnc4n3)C2=O)cn1
InChIInChI=1S/C25H28N4O4/c1-25(12-4-3-7-19-10-8-17-6-5-13-26-23(17)28-19)16-29(24(25)32)20(14-22(30)31)18-9-11-21(33-2)27-15-18/h5-6,8-11,13,15,20H,3-4,7,12,14,16H2,1-2H3,(H,30,31)/t20-,25?/m0/s1
InChIKeySZTQQHMKNJECIO-JINQPTGOSA-N
XLogP3.81
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid?
The IUPAC name of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid (CID 134500053) is (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid is COc1ccc([C@H](CC(=O)O)N2CC(C)(CCCCc3ccc4cccnc4n3)C2=O)cn1.
What is the InChIKey of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid?
The InChIKey is SZTQQHMKNJECIO-JINQPTGOSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(12-4-3-7-19-10-8-17-6-5-13-26-23(17)28-19)16-29(24(25)32)20(14-22(30)31)18-9-11-21(33-2)27-15-18/h5-6,8-11,13,15,20H,3-4,7,12,14,16H2,1-2H3,(H,30,31)/t20-,25?/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid?
(3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-3-pyridinyl)-3-[3-methyl-3-[4-(1,8-naphthyridin-2-yl)butyl]-2-oxoazetidin-1-yl]propanoic acid is sourced from PubChem (CID 134500053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).