benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate

C22H32N4O7 — CID 139469306

About benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate

benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate (PubChem CID 139469306) has the molecular formula C22H32N4O7 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
• PubChem CID: 139469306
• Molecular Formula: C22H32N4O7
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.23
• IUPAC Name: benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
• SMILES: CC(O)[C@H](NC(=O)C1CNCC(O)C1)C(=O)N[C@@H](CCN)C(=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H32N4O7/c1-13(27)18(26-20(30)15-9-16(28)11-24-10-15)21(31)25-17(7-8-23)19(29)22(32)33-12-14-5-3-2-4-6-14/h2-6,13,15-18,24,27-28H,7-12,23H2,1H3,(H,25,31)(H,26,30)/t13?,15?,16?,17-,18-/m0/s1
• InChIKey: ZXLUFAQTERCACM-NFOXXYIBSA-N
• XLogP: -2.03
• TPSA: 180.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate?

The IUPAC name of benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate (CID 139469306) is benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate.

What is the SMILES notation for benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate?

The canonical SMILES for benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate is CC(O)[C@H](NC(=O)C1CNCC(O)C1)C(=O)N[C@@H](CCN)C(=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate?

The InChIKey is ZXLUFAQTERCACM-NFOXXYIBSA-N. The full InChI is InChI=1S/C22H32N4O7/c1-13(27)18(26-20(30)15-9-16(28)11-24-10-15)21(31)25-17(7-8-23)19(29)22(32)33-12-14-5-3-2-4-6-14/h2-6,13,15-18,24,27-28H,7-12,23H2,1H3,(H,25,31)(H,26,30)/t13?,15?,16?,17-,18-/m0/s1.

What are the key properties of benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate?

benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate has a molecular weight of 464.52 g/mol, XLogP of -2.03, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate is sourced from PubChem (CID 139469306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).