2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide

C26H36N6O5S — CID 54222451

About 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide

2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 54222451) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
• PubChem CID: 54222451
• Molecular Formula: C26H36N6O5S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CC(=O)NC[C@@H]2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C26H36N6O5S/c27-26(28)31-11-3-5-18(16-31)13-24(34)29-15-21-8-4-12-32(21)25(35)23(17-33)30-38(36,37)22-10-9-19-6-1-2-7-20(19)14-22/h1-2,6-7,9-10,14,18,21,23,30,33H,3-5,8,11-13,15-17H2,(H3,27,28)(H,29,34)/t18-,21-,23?/m0/s1
• InChIKey: QDNVOTLLGZKDLL-FJOSRBEHSA-N
• XLogP: 0.58
• TPSA: 168.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide?

The IUPAC name of 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide (CID 54222451) is 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide?

The canonical SMILES for 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide is [H]/N=C(\N)N1CCC[C@@H](CC(=O)NC[C@@H]2CCCN2C(=O)C(CO)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide?

The InChIKey is QDNVOTLLGZKDLL-FJOSRBEHSA-N. The full InChI is InChI=1S/C26H36N6O5S/c27-26(28)31-11-3-5-18(16-31)13-24(34)29-15-21-8-4-12-32(21)25(35)23(17-33)30-38(36,37)22-10-9-19-6-1-2-7-20(19)14-22/h1-2,6-7,9-10,14,18,21,23,30,33H,3-5,8,11-13,15-17H2,(H3,27,28)(H,29,34)/t18-,21-,23?/m0/s1.

What are the key properties of 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide?

2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 544.68 g/mol, XLogP of 0.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 54222451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).