(2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C29H32N6O5S — CID 139414230

About (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

(2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414230) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 139414230
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1
• InChI: InChI=1S/C29H32N6O5S/c36-28(23-17-32-35(19-23)15-12-24-11-10-22-8-4-14-30-27(22)33-24)31-18-26(29(37)38)34-41(39,40)16-13-21-7-3-6-20-5-1-2-9-25(20)21/h1-3,5-7,9-11,17,19,26,34H,4,8,12-16,18H2,(H,30,33)(H,31,36)(H,37,38)/t26-/m0/s1
• InChIKey: QESYLPSQVKPRIL-SANMLTNESA-N
• XLogP: 2.38
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414230) is (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)CCc1cccc2ccccc12)C(=O)O)c1cnn(CCc2ccc3c(n2)NCCC3)c1.

What is the InChIKey of (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is QESYLPSQVKPRIL-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O5S/c36-28(23-17-32-35(19-23)15-12-24-11-10-22-8-4-14-30-27(22)33-24)31-18-26(29(37)38)34-41(39,40)16-13-21-7-3-6-20-5-1-2-9-25(20)21/h1-3,5-7,9-11,17,19,26,34H,4,8,12-16,18H2,(H,30,33)(H,31,36)(H,37,38)/t26-/m0/s1.

What are the key properties of (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?

(2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 576.68 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-naphthalen-1-ylethylsulfonylamino)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).