(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride

C27H31ClN6O5S — CID 22848525

About (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride

(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride (PubChem CID 22848525) has the molecular formula C27H31ClN6O5S and a molecular weight of 587.10 g/mol. Its IUPAC name is (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride
• PubChem CID: 22848525
• Molecular Formula: C27H31ClN6O5S
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.18
• IUPAC Name: (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)[C@@H](Cn2c(=O)oc3ccccc32)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C27H30N6O5S.ClH/c28-26(29)32-13-5-6-18(16-32)15-30-25(34)22(17-33-23-9-3-4-10-24(23)38-27(33)35)31-39(36,37)21-12-11-19-7-1-2-8-20(19)14-21;/h1-4,7-12,14,18,22,31H,5-6,13,15-17H2,(H3,28,29)(H,30,34);1H/t18-,22+;/m0./s1
• InChIKey: JOCLWHZEMWMPBQ-VNJAQMQMSA-N
• XLogP: 2.24
• TPSA: 163.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride?

The IUPAC name of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride (CID 22848525) is (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride.

What is the SMILES notation for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride?

The canonical SMILES for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@@H](CNC(=O)[C@@H](Cn2c(=O)oc3ccccc32)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride?

The InChIKey is JOCLWHZEMWMPBQ-VNJAQMQMSA-N. The full InChI is InChI=1S/C27H30N6O5S.ClH/c28-26(29)32-13-5-6-18(16-32)15-30-25(34)22(17-33-23-9-3-4-10-24(23)38-27(33)35)31-39(36,37)21-12-11-19-7-1-2-8-20(19)14-21;/h1-4,7-12,14,18,22,31H,5-6,13,15-17H2,(H3,28,29)(H,30,34);1H/t18-,22+;/m0./s1.

What are the key properties of (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride?

(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride has a molecular weight of 587.10 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride is sourced from PubChem (CID 22848525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).