(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C27H34N6O5S — CID 139422195

About (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 139422195) has the molecular formula C27H34N6O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 139422195
• Molecular Formula: C27H34N6O5S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.23
• IUPAC Name: (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cnn(CCCc3ccc4c(n3)NCCC4)c2)C(=O)O)c(C)c1
• InChI: InChI=1S/C27H34N6O5S/c1-17-12-18(2)24(19(3)13-17)39(37,38)32-23(27(35)36)15-29-26(34)21-14-30-33(16-21)11-5-7-22-9-8-20-6-4-10-28-25(20)31-22/h8-9,12-14,16,23,32H,4-7,10-11,15H2,1-3H3,(H,28,31)(H,29,34)(H,35,36)/t23-/m1/s1
• InChIKey: UWXFHVRWXNJVIK-HSZRJFAPSA-N
• XLogP: 2.36
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 139422195) is (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CNC(=O)c2cnn(CCCc3ccc4c(n3)NCCC4)c2)C(=O)O)c(C)c1.

What is the InChIKey of (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is UWXFHVRWXNJVIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34N6O5S/c1-17-12-18(2)24(19(3)13-17)39(37,38)32-23(27(35)36)15-29-26(34)21-14-30-33(16-21)11-5-7-22-9-8-20-6-4-10-28-25(20)31-22/h8-9,12-14,16,23,32H,4-7,10-11,15H2,1-3H3,(H,28,31)(H,29,34)(H,35,36)/t23-/m1/s1.

What are the key properties of (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 554.67 g/mol, XLogP of 2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazole-4-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 139422195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).