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

C27H27Cl2N5O3 — CID 135169162

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 135169162) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 135169162
• Molecular Formula: C27H27Cl2N5O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.15
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-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(Cl)c1
• InChI: InChI=1S/C27H27Cl2N5O3/c1-3-22(17-6-4-7-18(28)14-17)32-27(37)34-24(26(36)33(2)20-9-5-8-19(29)15-20)21(25(34)35)12-16-10-11-31-23(30)13-16/h4-11,13-15,21-22,24H,3,12H2,1-2H3,(H2,30,31)(H,32,37)/t21-,22-,24+/m1/s1
• InChIKey: XFGFZCAMGQSYRT-AKFKNWHVSA-N
• XLogP: 4.86
• 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	540.45
LogP ≤ 5	4.86
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)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide (CID 135169162) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-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(Cl)c1.

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

The InChIKey is XFGFZCAMGQSYRT-AKFKNWHVSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-3-22(17-6-4-7-18(28)14-17)32-27(37)34-24(26(36)33(2)20-9-5-8-19(29)15-20)21(25(34)35)12-16-10-11-31-23(30)13-16/h4-11,13-15,21-22,24H,3,12H2,1-2H3,(H2,30,31)(H,32,37)/t21-,22-,24+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(3-chlorophenyl)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 540.45 g/mol, XLogP of 4.86, 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)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).