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

C25H28ClN7O3 — CID 139402881

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402881) has the molecular formula C25H28ClN7O3 and a molecular weight of 510.00 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 139402881
• Molecular Formula: C25H28ClN7O3
• Molecular Weight: 510.00 g/mol
• Exact Mass: 509.19
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(Cl)c1
• InChI: InChI=1S/C25H28ClN7O3/c1-4-19(16-6-5-7-17(26)14-16)29-25(36)33-22(24(35)32(3)21-9-11-31(2)30-21)18(23(33)34)12-15-8-10-28-20(27)13-15/h5-11,13-14,18-19,22H,4,12H2,1-3H3,(H2,27,28)(H,29,36)/t18-,19?,22+/m1/s1
• InChIKey: VVCHVRGJAHKMSK-VWIBBUNHSA-N
• XLogP: 2.94
• TPSA: 126.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.00
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402881) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is CCC(NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(Cl)c1.

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

The InChIKey is VVCHVRGJAHKMSK-VWIBBUNHSA-N. The full InChI is InChI=1S/C25H28ClN7O3/c1-4-19(16-6-5-7-17(26)14-16)29-25(36)33-22(24(35)32(3)21-9-11-31(2)30-21)18(23(33)34)12-15-8-10-28-20(27)13-15/h5-11,13-14,18-19,22H,4,12H2,1-3H3,(H2,27,28)(H,29,36)/t18-,19?,22+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 510.00 g/mol, XLogP of 2.94, 7 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-4-pyridinyl)methyl]-1-N-[1-(3-chlorophenyl)propyl]-2-N-methyl-2-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).