acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide

C21H27N5O4 — CID 173125260

About acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide

acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (PubChem CID 173125260) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
• PubChem CID: 173125260
• Molecular Formula: C21H27N5O4
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.21
• IUPAC Name: acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
• SMILES: CC(=O)O.O=C(C=Cc1cnc(N[C@@H]2CCN(CCc3ccccc3)C2)cn1)NO
• InChI: InChI=1S/C19H23N5O2.C2H4O2/c25-19(23-26)7-6-16-12-21-18(13-20-16)22-17-9-11-24(14-17)10-8-15-4-2-1-3-5-15;1-2(3)4/h1-7,12-13,17,26H,8-11,14H2,(H,21,22)(H,23,25);1H3,(H,3,4)/t17-;/m1./s1
• InChIKey: RYTVNRJGDUMJKT-UNTBIKODSA-N
• XLogP: 1.82
• TPSA: 127.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The IUPAC name of acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide (CID 173125260) is acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide.

What is the SMILES notation for acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The canonical SMILES for acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is CC(=O)O.O=C(C=Cc1cnc(N[C@@H]2CCN(CCc3ccccc3)C2)cn1)NO.

What is the InChIKey of acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

The InChIKey is RYTVNRJGDUMJKT-UNTBIKODSA-N. The full InChI is InChI=1S/C19H23N5O2.C2H4O2/c25-19(23-26)7-6-16-12-21-18(13-20-16)22-17-9-11-24(14-17)10-8-15-4-2-1-3-5-15;1-2(3)4/h1-7,12-13,17,26H,8-11,14H2,(H,21,22)(H,23,25);1H3,(H,3,4)/t17-;/m1./s1.

What are the key properties of acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide?

acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide has a molecular weight of 413.48 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide is sourced from PubChem (CID 173125260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).