3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride

C26H36ClN5O6S — CID 67734315

About 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride

3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride (PubChem CID 67734315) has the molecular formula C26H36ClN5O6S and a molecular weight of 582.12 g/mol. Its IUPAC name is 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride
• PubChem CID: 67734315
• Molecular Formula: C26H36ClN5O6S
• Molecular Weight: 582.12 g/mol
• Exact Mass: 581.21
• IUPAC Name: 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride
• SMILES: Cl.NCCN(C(=O)C(CC(=O)NCC1CCCN(C(=O)O)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1
• InChI: InChI=1S/C26H35N5O6S.ClH/c27-11-13-31(21-8-9-21)25(33)23(15-24(32)28-16-18-4-3-12-30(17-18)26(34)35)29-38(36,37)22-10-7-19-5-1-2-6-20(19)14-22;/h1-2,5-7,10,14,18,21,23,29H,3-4,8-9,11-13,15-17,27H2,(H,28,32)(H,34,35);1H
• InChIKey: QDOXYWDXLFEOAG-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.12
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride?

The IUPAC name of 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride (CID 67734315) is 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride is Cl.NCCN(C(=O)C(CC(=O)NCC1CCCN(C(=O)O)C1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.

What is the InChIKey of 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride?

The InChIKey is QDOXYWDXLFEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6S.ClH/c27-11-13-31(21-8-9-21)25(33)23(15-24(32)28-16-18-4-3-12-30(17-18)26(34)35)29-38(36,37)22-10-7-19-5-1-2-6-20(19)14-22;/h1-2,5-7,10,14,18,21,23,29H,3-4,8-9,11-13,15-17,27H2,(H,28,32)(H,34,35);1H.

What are the key properties of 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride?

3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride has a molecular weight of 582.12 g/mol, XLogP of 1.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 67734315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).