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

C27H37N6O9P — CID 88542055

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

butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid (PubChem CID 88542055) has the molecular formula C27H37N6O9P and a molecular weight of 620.60 g/mol. Its IUPAC name is butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid.

Molecular Properties

• Compound Name: butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid
• PubChem CID: 88542055
• Molecular Formula: C27H37N6O9P
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.24
• IUPAC Name: butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid
• SMILES: CCCCOP(=O)(O)CC(NC(=O)c1cc(N2CC[C@@H](O)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1
• InChI: InChI=1S/C27H37N6O9P/c1-2-3-15-41-43(39,40)18-22(26(36)31-11-13-33(14-12-31)42-27(37)38)29-25(35)21-16-23(32-10-9-20(34)17-32)30-24(28-21)19-7-5-4-6-8-19/h4-8,16,20,22,34H,2-3,9-15,17-18H2,1H3,(H,29,35)(H,37,38)(H,39,40)/t20-,22?/m1/s1
• InChIKey: XEEDPBZXFNWNGJ-PSDZMVHGSA-N
• XLogP: 1.57
• TPSA: 194.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	1.57
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-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid?

The IUPAC name of butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid (CID 88542055) is butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid.

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

The canonical SMILES for butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid is CCCCOP(=O)(O)CC(NC(=O)c1cc(N2CC[C@@H](O)C2)nc(-c2ccccc2)n1)C(=O)N1CCN(OC(=O)O)CC1.

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

The InChIKey is XEEDPBZXFNWNGJ-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H37N6O9P/c1-2-3-15-41-43(39,40)18-22(26(36)31-11-13-33(14-12-31)42-27(37)38)29-25(35)21-16-23(32-10-9-20(34)17-32)30-24(28-21)19-7-5-4-6-8-19/h4-8,16,20,22,34H,2-3,9-15,17-18H2,1H3,(H,29,35)(H,37,38)(H,39,40)/t20-,22?/m1/s1.

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

butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid has a molecular weight of 620.60 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butoxy-[3-(4-carboxyoxypiperazin-1-yl)-2-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 88542055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).