[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid

C28H40N5O8P — CID 152671768

About [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid

[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid (PubChem CID 152671768) has the molecular formula C28H40N5O8P and a molecular weight of 605.63 g/mol. Its IUPAC name is [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid
• PubChem CID: 152671768
• Molecular Formula: C28H40N5O8P
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.26
• IUPAC Name: [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid
• SMILES: CCCCOC(=O)N1CCN(CCCCC(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(OC)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H40N5O8P/c1-3-4-18-41-28(36)33-16-14-32(15-17-33)13-9-8-12-24(34)23(20-42(37,38)39)30-27(35)22-19-25(40-2)31-26(29-22)21-10-6-5-7-11-21/h5-7,10-11,19,23H,3-4,8-9,12-18,20H2,1-2H3,(H,30,35)(H2,37,38,39)/t23-/m0/s1
• InChIKey: ZLRQVWJVGQXZGC-QHCPKHFHSA-N
• XLogP: 2.72
• TPSA: 171.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?

The IUPAC name of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid (CID 152671768) is [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid.

What is the SMILES notation for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?

The canonical SMILES for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid is CCCCOC(=O)N1CCN(CCCCC(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(OC)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?

The InChIKey is ZLRQVWJVGQXZGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H40N5O8P/c1-3-4-18-41-28(36)33-16-14-32(15-17-33)13-9-8-12-24(34)23(20-42(37,38)39)30-27(35)22-19-25(40-2)31-26(29-22)21-10-6-5-7-11-21/h5-7,10-11,19,23H,3-4,8-9,12-18,20H2,1-2H3,(H,30,35)(H2,37,38,39)/t23-/m0/s1.

What are the key properties of [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid?

[(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid has a molecular weight of 605.63 g/mol, XLogP of 2.72, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-7-(4-butoxycarbonylpiperazin-1-yl)-2-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-3-oxoheptyl]phosphonic acid is sourced from PubChem (CID 152671768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).