2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride

C26H28Cl2N4O3 — CID 70077336

About 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride

2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride (PubChem CID 70077336) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride
• PubChem CID: 70077336
• Molecular Formula: C26H28Cl2N4O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride
• SMILES: Cl.Cl.N/C(=N\Cc1ccccn1)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
• InChI: InChI=1S/C26H26N4O3.2ClH/c27-25(29-16-23-3-1-2-12-28-23)19-6-8-20(9-7-19)26(33)30-22-11-10-18-5-4-17(14-24(31)32)13-21(18)15-22;;/h1-3,6-12,15,17H,4-5,13-14,16H2,(H2,27,29)(H,30,33)(H,31,32);2*1H
• InChIKey: CQEKRCWUZPAULS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride (CID 70077336) is 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride.

What is the SMILES notation for 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride?

The canonical SMILES for 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccccn1)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1.

What is the InChIKey of 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride?

The InChIKey is CQEKRCWUZPAULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3.2ClH/c27-25(29-16-23-3-1-2-12-28-23)19-6-8-20(9-7-19)26(33)30-22-11-10-18-5-4-17(14-24(31)32)13-21(18)15-22;;/h1-3,6-12,15,17H,4-5,13-14,16H2,(H2,27,29)(H,30,33)(H,31,32);2*1H.

What are the key properties of 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride?

2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride has a molecular weight of 515.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 70077336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).