(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

C27H34N8O3 — CID 156524130

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 156524130) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 156524130
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
• SMILES: CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)nc1C
• InChI: InChI=1S/C27H34N8O3/c1-6-7-21(19-9-8-16(2)31-17(19)3)32-27(38)35-23(25(37)34(5)26-30-12-13-33(26)4)20(24(35)36)14-18-10-11-29-22(28)15-18/h8-13,15,20-21,23H,6-7,14H2,1-5H3,(H2,28,29)(H,32,38)/t20-,21-,23+/m1/s1
• InChIKey: VNWWIKVHCGQAFK-XPNTWCBSSA-N
• XLogP: 2.69
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 156524130) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccc(C)nc1C.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is VNWWIKVHCGQAFK-XPNTWCBSSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-6-7-21(19-9-8-16(2)31-17(19)3)32-27(38)35-23(25(37)34(5)26-30-12-13-33(26)4)20(24(35)36)14-18-10-11-29-22(28)15-18/h8-13,15,20-21,23H,6-7,14H2,1-5H3,(H2,28,29)(H,32,38)/t20-,21-,23+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-(2,6-dimethyl-3-pyridinyl)butyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 156524130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).