(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane

C29H50F3N7O7 — CID 159046257

About (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane (PubChem CID 159046257) has the molecular formula C29H50F3N7O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane.

Molecular Properties

• Compound Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane
• PubChem CID: 159046257
• Molecular Formula: C29H50F3N7O7
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.37
• IUPAC Name: (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane
• SMILES: C.OOC(F)(F)F.[H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCN4CCCCC4)CC3)C2C(=O)O)C1
• InChI: InChI=1S/C27H45N7O5.CHF3O2.CH4/c28-26(29)33-13-7-8-20(19-33)18-21-23(25(37)38)34(24(21)36)27(39)32-16-14-31(15-17-32)22(35)9-3-1-4-10-30-11-5-2-6-12-30;2-1(3,4)6-5;/h20-21,23H,1-19H2,(H3,28,29)(H,37,38);5H;1H4/t20?,21-,23?;;/m1../s1
• InChIKey: SUFVENPMTULKPW-TVTXAASXSA-N
• XLogP: 2.84
• TPSA: 184.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane (CID 159046257) is (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane.

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

The canonical SMILES for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane is C.OOC(F)(F)F.[H]/N=C(\N)N1CCCC(C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCN4CCCCC4)CC3)C2C(=O)O)C1.

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

The InChIKey is SUFVENPMTULKPW-TVTXAASXSA-N. The full InChI is InChI=1S/C27H45N7O5.CHF3O2.CH4/c28-26(29)33-13-7-8-20(19-33)18-21-23(25(37)38)34(24(21)36)27(39)32-16-14-31(15-17-32)22(35)9-3-1-4-10-30-11-5-2-6-12-30;2-1(3,4)6-5;/h20-21,23H,1-19H2,(H3,28,29)(H,37,38);5H;1H4/t20?,21-,23?;;/m1../s1.

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

(3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane has a molecular weight of 665.75 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1-carbamimidoylpiperidin-3-yl)methyl]-4-oxo-1-[4-(6-piperidin-1-ylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylic acid;methane;trifluoro(hydroperoxy)methane is sourced from PubChem (CID 159046257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).