2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

C41H56N8O12S2 — CID 170232229

About 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 170232229) has the molecular formula C41H56N8O12S2 and a molecular weight of 917.08 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 170232229
• Molecular Formula: C41H56N8O12S2
• Molecular Weight: 917.08 g/mol
• Exact Mass: 916.35
• IUPAC Name: 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• SMILES: CCC(N)C(=O)NC(CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2ccc(CCc3ccc4c(n3)NCCC4)cc2)C(=O)O)c(C)c1
• InChI: InChI=1S/C41H56N8O12S2/c1-4-32(42)39(52)48-34(24-62(56,57)58)40(53)45-19-18-43-35(50)8-6-20-61-31-21-25(2)36(26(3)22-31)63(59,60)49-33(41(54)55)23-46-38(51)29-12-9-27(10-13-29)11-15-30-16-14-28-7-5-17-44-37(28)47-30/h9-10,12-14,16,21-22,32-34,49H,4-8,11,15,17-20,23-24,42H2,1-3H3,(H,43,50)(H,44,47)(H,45,53)(H,46,51)(H,48,52)(H,54,55)(H,56,57,58)
• InChIKey: SJSKLTYICNMXAI-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 314.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.08
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 170232229) is 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is CCC(N)C(=O)NC(CS(=O)(=O)O)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2ccc(CCc3ccc4c(n3)NCCC4)cc2)C(=O)O)c(C)c1.

What is the InChIKey of 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The InChIKey is SJSKLTYICNMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O12S2/c1-4-32(42)39(52)48-34(24-62(56,57)58)40(53)45-19-18-43-35(50)8-6-20-61-31-21-25(2)36(26(3)22-31)63(59,60)49-33(41(54)55)23-46-38(51)29-12-9-27(10-13-29)11-15-30-16-14-28-7-5-17-44-37(28)47-30/h9-10,12-14,16,21-22,32-34,49H,4-8,11,15,17-20,23-24,42H2,1-3H3,(H,43,50)(H,44,47)(H,45,53)(H,46,51)(H,48,52)(H,54,55)(H,56,57,58).

What are the key properties of 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 917.08 g/mol, XLogP of 0.50, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[[2-(2-aminobutanoylamino)-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 170232229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).