butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid

C25H34N5O10P — CID 88541954

About butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid

butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid (PubChem CID 88541954) has the molecular formula C25H34N5O10P and a molecular weight of 595.55 g/mol. Its IUPAC name is butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid.

Molecular Properties

• Compound Name: butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid
• PubChem CID: 88541954
• Molecular Formula: C25H34N5O10P
• Molecular Weight: 595.55 g/mol
• Exact Mass: 595.20
• IUPAC Name: butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid
• SMILES: CCCCOP(=O)(O)C[C@H](NC(=O)c1cc(OCCO)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1
• InChI: InChI=1S/C25H34N5O10P/c1-2-3-14-39-41(36,37)17-20(24(33)29-9-11-30(12-10-29)40-25(34)35)27-23(32)19-16-21(38-15-13-31)28-22(26-19)18-7-5-4-6-8-18/h4-8,16,20,31H,2-3,9-15,17H2,1H3,(H,27,32)(H,34,35)(H,36,37)/t20-/m0/s1
• InChIKey: GSGOQGBYDFYVPZ-FQEVSTJZSA-N
• XLogP: 1.37
• TPSA: 200.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The IUPAC name of butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid (CID 88541954) is butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid.

What is the SMILES notation for butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The canonical SMILES for butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid is CCCCOP(=O)(O)C[C@H](NC(=O)c1cc(OCCO)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1.

What is the InChIKey of butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The InChIKey is GSGOQGBYDFYVPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N5O10P/c1-2-3-14-39-41(36,37)17-20(24(33)29-9-11-30(12-10-29)40-25(34)35)27-23(32)19-16-21(38-15-13-31)28-22(26-19)18-7-5-4-6-8-18/h4-8,16,20,31H,2-3,9-15,17H2,1H3,(H,27,32)(H,34,35)(H,36,37)/t20-/m0/s1.

What are the key properties of butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid?

butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid has a molecular weight of 595.55 g/mol, XLogP of 1.37, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butoxy-[(2R)-3-(4-carboxyoxypiperazin-1-yl)-2-[[6-(2-hydroxyethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 88541954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).