(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

C28H33N7O3 — CID 146188338

IUPAC(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccc(C)nc1
InChIInChI=1S/C28H33N7O3/c1-5-6-23(20-8-7-17(2)31-16-20)33-28(38)35-25(27(37)34(4)21-9-11-30-12-10-21)22(26(35)36)14-19-13-18(3)32-24(29)15-19/h7-13,15-16,22-23,25H,5-6,14H2,1-4H3,(H2,29,32)(H,33,38)/t22-,23-,25+/m1/s1
InChIKeyKVCWZFVQBXLZHM-OYRHQHFDSA-N
MW515.62 g/mol
LogP3.35
Rot. Bonds8

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

(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (PubChem CID 146188338) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
PubChem CID146188338
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
SMILESCCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccc(C)nc1
InChIInChI=1S/C28H33N7O3/c1-5-6-23(20-8-7-17(2)31-16-20)33-28(38)35-25(27(37)34(4)21-9-11-30-12-10-21)22(26(35)36)14-19-13-18(3)32-24(29)15-19/h7-13,15-16,22-23,25H,5-6,14H2,1-4H3,(H2,29,32)(H,33,38)/t22-,23-,25+/m1/s1
InChIKeyKVCWZFVQBXLZHM-OYRHQHFDSA-N
XLogP3.35
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (CID 146188338) is (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2cc(C)nc(N)c2)[C@H]1C(=O)N(C)c1ccncc1)c1ccc(C)nc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
The InChIKey is KVCWZFVQBXLZHM-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-5-6-23(20-8-7-17(2)31-16-20)33-28(38)35-25(27(37)34(4)21-9-11-30-12-10-21)22(26(35)36)14-19-13-18(3)32-24(29)15-19/h7-13,15-16,22-23,25H,5-6,14H2,1-4H3,(H2,29,32)(H,33,38)/t22-,23-,25+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-6-methyl-4-pyridinyl)methyl]-2-N-methyl-1-N-[(1R)-1-(6-methyl-3-pyridinyl)butyl]-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 146188338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).