(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

C28H32N6O3 — CID 135169119

IUPAC(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)C(Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccc(C)nc1
InChIInChI=1S/C28H32N6O3/c1-5-23(20-12-11-17(2)30-16-20)32-28(37)34-25(27(36)33(4)21-9-7-6-8-10-21)22(26(34)35)14-19-13-18(3)31-24(29)15-19/h6-13,15-16,22-23,25H,5,14H2,1-4H3,(H2,29,31)(H,32,37)/t22?,23-,25+/m1/s1
InChIKeyFQOHWOKSEHTUQN-OMQKAAQBSA-N
MW500.60 g/mol
LogP3.57
Rot. Bonds7

About (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (PubChem CID 135169119) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
PubChem CID135169119
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
SMILESCC[C@@H](NC(=O)N1C(=O)C(Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccc(C)nc1
InChIInChI=1S/C28H32N6O3/c1-5-23(20-12-11-17(2)30-16-20)32-28(37)34-25(27(36)33(4)21-9-7-6-8-10-21)22(26(34)35)14-19-13-18(3)31-24(29)15-19/h6-13,15-16,22-23,25H,5,14H2,1-4H3,(H2,29,31)(H,32,37)/t22?,23-,25+/m1/s1
InChIKeyFQOHWOKSEHTUQN-OMQKAAQBSA-N
XLogP3.57
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (CID 135169119) is (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)C(Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccccc1)c1ccc(C)nc1.
What is the InChIKey of (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
The InChIKey is FQOHWOKSEHTUQN-OMQKAAQBSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-5-23(20-12-11-17(2)30-16-20)32-28(37)34-25(27(36)33(4)21-9-7-6-8-10-21)22(26(34)35)14-19-13-18(3)31-24(29)15-19/h6-13,15-16,22-23,25H,5,14H2,1-4H3,(H2,29,31)(H,32,37)/t22?,23-,25+/m1/s1.
What are the key properties of (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?
(2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).