(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride

C31H37Cl2FN4O5S — CID 67089045

About (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride

(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride (PubChem CID 67089045) has the molecular formula C31H37Cl2FN4O5S and a molecular weight of 667.63 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride
• PubChem CID: 67089045
• Molecular Formula: C31H37Cl2FN4O5S
• Molecular Weight: 667.63 g/mol
• Exact Mass: 666.18
• IUPAC Name: (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride
• SMILES: COc1ccc2c(c1)CC=CC2(Cc1cccnc1)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O.Cl.Cl
• InChI: InChI=1S/C31H35FN4O5S.2ClH/c1-22(37)35-28(12-5-6-18-34-42(39,40)29-13-4-3-11-27(29)32)30(38)36-31(20-23-9-8-17-33-21-23)16-7-10-24-19-25(41-2)14-15-26(24)31;;/h3-4,7-9,11,13-17,19,21,28,34H,5-6,10,12,18,20H2,1-2H3,(H,35,37)(H,36,38);2*1H/t28-,31?;;/m0../s1
• InChIKey: IXYIWYTXJCDRCG-PGCJBEDKSA-N
• XLogP: 4.39
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride?

The IUPAC name of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride (CID 67089045) is (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride.

What is the SMILES notation for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride?

The canonical SMILES for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride is COc1ccc2c(c1)CC=CC2(Cc1cccnc1)NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(C)=O.Cl.Cl.

What is the InChIKey of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride?

The InChIKey is IXYIWYTXJCDRCG-PGCJBEDKSA-N. The full InChI is InChI=1S/C31H35FN4O5S.2ClH/c1-22(37)35-28(12-5-6-18-34-42(39,40)29-13-4-3-11-27(29)32)30(38)36-31(20-23-9-8-17-33-21-23)16-7-10-24-19-25(41-2)14-15-26(24)31;;/h3-4,7-9,11,13-17,19,21,28,34H,5-6,10,12,18,20H2,1-2H3,(H,35,37)(H,36,38);2*1H/t28-,31?;;/m0../s1.

What are the key properties of (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride?

(2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride has a molecular weight of 667.63 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-[(2-fluorophenyl)sulfonylamino]-N-[6-methoxy-1-(pyridin-3-ylmethyl)-4H-naphthalen-1-yl]hexanamide;dihydrochloride is sourced from PubChem (CID 67089045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).