(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide

C28H30ClN5O3 — CID 159497047

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 159497047) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 159497047
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cccc(Cl)c1)c1cccc(C)c1
• InChI: InChI=1S/C28H30ClN5O3/c1-4-23(19-8-5-7-17(2)13-19)32-28(37)34-25(27(36)33(3)21-10-6-9-20(29)16-21)22(26(34)35)14-18-11-12-31-24(30)15-18/h5-13,15-16,22-23,25H,4,14H2,1-3H3,(H2,30,31)(H,32,37)/t22-,23-,25+/m1/s1
• InChIKey: QLFKHKROEVAWDG-OYRHQHFDSA-N
• XLogP: 4.52
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide (CID 159497047) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cccc(Cl)c1)c1cccc(C)c1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is QLFKHKROEVAWDG-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-4-23(19-8-5-7-17(2)13-19)32-28(37)34-25(27(36)33(3)21-10-6-9-20(29)16-21)22(26(34)35)14-18-11-12-31-24(30)15-18/h5-13,15-16,22-23,25H,4,14H2,1-3H3,(H2,30,31)(H,32,37)/t22-,23-,25+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 520.03 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-2-N-methyl-1-N-[(1R)-1-(3-methylphenyl)propyl]-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 159497047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).