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

C25H26ClN5O3S — CID 139402975

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide (PubChem CID 139402975) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide
• PubChem CID: 139402975
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cccs1)c1cccc(Cl)c1
• InChI: InChI=1S/C25H26ClN5O3S/c1-3-19(16-6-4-7-17(26)14-16)29-25(34)31-22(24(33)30(2)21-8-5-11-35-21)18(23(31)32)12-15-9-10-28-20(27)13-15/h4-11,13-14,18-19,22H,3,12H2,1-2H3,(H2,27,28)(H,29,34)/t18-,19-,22+/m1/s1
• InChIKey: PEMACDQULHZILW-KNKQGSTJSA-N
• XLogP: 4.27
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide (CID 139402975) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide.

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

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cccs1)c1cccc(Cl)c1.

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

The InChIKey is PEMACDQULHZILW-KNKQGSTJSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-3-19(16-6-4-7-17(26)14-16)29-25(34)31-22(24(33)30(2)21-8-5-11-35-21)18(23(31)32)12-15-9-10-28-20(27)13-15/h4-11,13-14,18-19,22H,3,12H2,1-2H3,(H2,27,28)(H,29,34)/t18-,19-,22+/m1/s1.

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide has a molecular weight of 512.04 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(3-chlorophenyl)propyl]-2-N-methyl-4-oxo-2-N-thiophen-2-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).