(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid

C27H39N7O5 — CID 59869769

About (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid (PubChem CID 59869769) has the molecular formula C27H39N7O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
• PubChem CID: 59869769
• Molecular Formula: C27H39N7O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccn4)CC3)C2C(=O)O)C1
• InChI: InChI=1S/C27H39N7O5/c28-26(29)33-12-6-7-19(18-33)17-21-23(25(37)38)34(24(21)36)27(39)32-15-13-31(14-16-32)22(35)10-3-1-2-8-20-9-4-5-11-30-20/h4-5,9,11,19,21,23H,1-3,6-8,10,12-18H2,(H3,28,29)(H,37,38)/t19?,21-,23?/m1/s1
• InChIKey: NQUQNMFOLYWMAE-YUVVGHDESA-N
• XLogP: 1.36
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid?

The IUPAC name of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid (CID 59869769) is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid.

What is the SMILES notation for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid?

The canonical SMILES for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid is [H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccn4)CC3)C2C(=O)O)C1.

What is the InChIKey of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid?

The InChIKey is NQUQNMFOLYWMAE-YUVVGHDESA-N. The full InChI is InChI=1S/C27H39N7O5/c28-26(29)33-12-6-7-19(18-33)17-21-23(25(37)38)34(24(21)36)27(39)32-15-13-31(14-16-32)22(35)10-3-1-2-8-20-9-4-5-11-30-20/h4-5,9,11,19,21,23H,1-3,6-8,10,12-18H2,(H3,28,29)(H,37,38)/t19?,21-,23?/m1/s1.

What are the key properties of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid?

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-pyridin-2-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 59869769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).