2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride

C30H37ClN6O6S — CID 67734236

About 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride

2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride (PubChem CID 67734236) has the molecular formula C30H37ClN6O6S and a molecular weight of 645.18 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride
• PubChem CID: 67734236
• Molecular Formula: C30H37ClN6O6S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.22
• IUPAC Name: 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride
• SMILES: Cl.NN=CN1CCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)Cc2ccccc2)CC1
• InChI: InChI=1S/C30H36N6O6S.ClH/c31-33-21-35-14-12-22(13-15-35)18-32-28(37)17-27(30(40)36(20-29(38)39)19-23-6-2-1-3-7-23)34-43(41,42)26-11-10-24-8-4-5-9-25(24)16-26;/h1-11,16,21-22,27,34H,12-15,17-20,31H2,(H,32,37)(H,38,39);1H/t27-;/m0./s1
• InChIKey: DZKKRGDRKBQGJP-YCBFMBTMSA-N
• XLogP: 2.14
• TPSA: 174.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride (CID 67734236) is 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride is Cl.NN=CN1CCC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)Cc2ccccc2)CC1.

What is the InChIKey of 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The InChIKey is DZKKRGDRKBQGJP-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H36N6O6S.ClH/c31-33-21-35-14-12-22(13-15-35)18-32-28(37)17-27(30(40)36(20-29(38)39)19-23-6-2-1-3-7-23)34-43(41,42)26-11-10-24-8-4-5-9-25(24)16-26;/h1-11,16,21-22,27,34H,12-15,17-20,31H2,(H,32,37)(H,38,39);1H/t27-;/m0./s1.

What are the key properties of 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride?

2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride has a molecular weight of 645.18 g/mol, XLogP of 2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67734236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).