(3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H24BrN7O3 — CID 130322987

About (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130322987) has the molecular formula C22H24BrN7O3 and a molecular weight of 514.38 g/mol. Its IUPAC name is (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 130322987
• Molecular Formula: C22H24BrN7O3
• Molecular Weight: 514.38 g/mol
• Exact Mass: 513.11
• IUPAC Name: (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\C(N)=O)c1cc(C)ncc1NCC(=O)N1C2C[C@]2(C)C[C@H]1C(=O)Nc1cccc(Br)n1
• InChI: InChI=1S/C22H24BrN7O3/c1-11-6-12(19(24)20(25)32)13(9-26-11)27-10-18(31)30-14(7-22(2)8-15(22)30)21(33)29-17-5-3-4-16(23)28-17/h3-6,9,14-15,24,27H,7-8,10H2,1-2H3,(H2,25,32)(H,28,29,33)/b24-19-/t14-,15?,22-/m0/s1
• InChIKey: VMZTWRGWPNFEDU-OMHJKXNMSA-N
• XLogP: 1.83
• TPSA: 154.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130322987) is (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\C(N)=O)c1cc(C)ncc1NCC(=O)N1C2C[C@]2(C)C[C@H]1C(=O)Nc1cccc(Br)n1.

What is the InChIKey of (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is VMZTWRGWPNFEDU-OMHJKXNMSA-N. The full InChI is InChI=1S/C22H24BrN7O3/c1-11-6-12(19(24)20(25)32)13(9-26-11)27-10-18(31)30-14(7-22(2)8-15(22)30)21(33)29-17-5-3-4-16(23)28-17/h3-6,9,14-15,24,27H,7-8,10H2,1-2H3,(H2,25,32)(H,28,29,33)/b24-19-/t14-,15?,22-/m0/s1.

What are the key properties of (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 514.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 130322987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).