(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C₃₆H₄₇N₁₁O₃ — CID 134415432

About (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 134415432) has the molecular formula C₃₆H₄₇N₁₁O₃ and a molecular weight of 681.85 g/mol. Its IUPAC name is (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• PubChem CID: 134415432
• Molecular Formula: C₃₆H₄₇N₁₁O₃
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.39
• IUPAC Name: (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
• InChI: InChI=1S/C36H47N11O3/c1-5-47(30-12-11-29(37)34(43-30)33(38)26-8-13-31(41-20-26)50-24(2)3)36(49)27-14-15-44(21-27)22-32(48)46-18-16-45(17-19-46)28-9-6-25(7-10-28)35(39)42-23-40-4/h6-13,20,23-24,27,38H,5,14-19,21-22,37H2,1-4H3,(H2,39,40,42)/b38-33+/t27-/m1/s1
• InChIKey: LVILKXULGZSBRX-CENIOGIRSA-N
• XLogP: 2.65
• TPSA: 182.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 134415432) is (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N.

What is the InChIKey of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is LVILKXULGZSBRX-CENIOGIRSA-N. The full InChI is InChI=1S/C36H47N11O3/c1-5-47(30-12-11-29(37)34(43-30)33(38)26-8-13-31(41-20-26)50-24(2)3)36(49)27-14-15-44(21-27)22-32(48)46-18-16-45(17-19-46)28-9-6-25(7-10-28)35(39)42-23-40-4/h6-13,20,23-24,27,38H,5,14-19,21-22,37H2,1-4H3,(H2,39,40,42)/b38-33+/t27-/m1/s1.

What are the key properties of (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 681.85 g/mol, XLogP of 2.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[5-amino-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134415432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134415432 — identifiers, structure, computed properties (public domain)

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