2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride

C22H34ClN7O6 — CID 67746326

About 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride

2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride (PubChem CID 67746326) has the molecular formula C22H34ClN7O6 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
• PubChem CID: 67746326
• Molecular Formula: C22H34ClN7O6
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
• SMILES: Cl.NN=CN1CCC[C@@H](CNC(=O)C[C@H](NC(=O)NCc2ccco2)C(=O)N(CC(=O)O)C2CC2)C1
• InChI: InChI=1S/C22H33N7O6.ClH/c23-26-14-28-7-1-3-15(12-28)10-24-19(30)9-18(21(33)29(13-20(31)32)16-5-6-16)27-22(34)25-11-17-4-2-8-35-17;/h2,4,8,14-16,18H,1,3,5-7,9-13,23H2,(H,24,30)(H,31,32)(H2,25,27,34);1H/t15-,18-;/m0./s1
• InChIKey: NILVWYPCBPAEOJ-NKGQWRHHSA-N
• XLogP: 0.07
• TPSA: 182.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
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-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The IUPAC name of 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride (CID 67746326) is 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The canonical SMILES for 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride is Cl.NN=CN1CCC[C@@H](CNC(=O)C[C@H](NC(=O)NCc2ccco2)C(=O)N(CC(=O)O)C2CC2)C1.

What is the InChIKey of 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

The InChIKey is NILVWYPCBPAEOJ-NKGQWRHHSA-N. The full InChI is InChI=1S/C22H33N7O6.ClH/c23-26-14-28-7-1-3-15(12-28)10-24-19(30)9-18(21(33)29(13-20(31)32)16-5-6-16)27-22(34)25-11-17-4-2-8-35-17;/h2,4,8,14-16,18H,1,3,5-7,9-13,23H2,(H,24,30)(H,31,32)(H2,25,27,34);1H/t15-,18-;/m0./s1.

What are the key properties of 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride?

2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride has a molecular weight of 528.01 g/mol, XLogP of 0.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67746326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).