ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride

C26H37ClN6O6S — CID 67672887

About ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride

ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride (PubChem CID 67672887) has the molecular formula C26H37ClN6O6S and a molecular weight of 597.14 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
• PubChem CID: 67672887
• Molecular Formula: C26H37ClN6O6S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.22
• IUPAC Name: ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H](C(C)(C(=O)OCC)N(C)C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C26H36N6O6S.ClH/c1-4-38-24(35)26(2,19-10-7-13-32(16-19)25(28)29)31(3)23(34)21(15-22(27)33)30-39(36,37)20-12-11-17-8-5-6-9-18(17)14-20;/h5-6,8-9,11-12,14,19,21,30H,4,7,10,13,15-16H2,1-3H3,(H2,27,33)(H3,28,29);1H/t19-,21-,26?;/m0./s1
• InChIKey: UKXBEYOSETXCES-BVLMDOANSA-N
• XLogP: 1.17
• TPSA: 188.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	1.17
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 ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride?

The IUPAC name of ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride (CID 67672887) is ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride.

What is the SMILES notation for ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride?

The canonical SMILES for ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H](C(C)(C(=O)OCC)N(C)C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride?

The InChIKey is UKXBEYOSETXCES-BVLMDOANSA-N. The full InChI is InChI=1S/C26H36N6O6S.ClH/c1-4-38-24(35)26(2,19-10-7-13-32(16-19)25(28)29)31(3)23(34)21(15-22(27)33)30-39(36,37)20-12-11-17-8-5-6-9-18(17)14-20;/h5-6,8-9,11-12,14,19,21,30H,4,7,10,13,15-16H2,1-3H3,(H2,27,33)(H3,28,29);1H/t19-,21-,26?;/m0./s1.

What are the key properties of ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride?

ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride has a molecular weight of 597.14 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 67672887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).