4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C38H44N10O3 — CID 163750146

About 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 163750146) has the molecular formula C38H44N10O3 and a molecular weight of 688.84 g/mol. Its IUPAC name is 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 163750146
• Molecular Formula: C38H44N10O3
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.36
• IUPAC Name: 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc2onc(C)c2c1)c1nc(N2CC[C@@](C)(CN(CC)CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2=O)ccc1N
• InChI: InChI=1S/C38H44N10O3/c1-5-46(21-33(49)47-17-14-26(15-18-47)25-6-8-27(9-7-25)36(41)43-23-42-4)22-38(3)16-19-48(37(38)50)32-13-11-30(39)35(44-32)34(40)28-10-12-31-29(20-28)24(2)45-51-31/h6-14,20,23,40H,5,15-19,21-22,39H2,1-4H3,(H2,41,42,43)/b40-34+/t38-/m0/s1
• InChIKey: LPHFLJGDMDJIAV-UHMDLVAPSA-N
• XLogP: 4.27
• TPSA: 183.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 163750146) is 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

What is the SMILES notation for 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The canonical SMILES for 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc2onc(C)c2c1)c1nc(N2CC[C@@](C)(CN(CC)CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2=O)ccc1N.

What is the InChIKey of 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The InChIKey is LPHFLJGDMDJIAV-UHMDLVAPSA-N. The full InChI is InChI=1S/C38H44N10O3/c1-5-46(21-33(49)47-17-14-26(15-18-47)25-6-8-27(9-7-25)36(41)43-23-42-4)22-38(3)16-19-48(37(38)50)32-13-11-30(39)35(44-32)34(40)28-10-12-31-29(20-28)24(2)45-51-31/h6-14,20,23,40H,5,15-19,21-22,39H2,1-4H3,(H2,41,42,43)/b40-34+/t38-/m0/s1.

What are the key properties of 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 688.84 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[(3S)-1-[5-amino-6-(3-methyl-1,2-benzoxazole-5-carboximidoyl)-2-pyridinyl]-3-methyl-2-oxopyrrolidin-3-yl]methyl-ethylamino]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 163750146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).