5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

C25H35N6O8P — CID 174603476

About 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid

5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (PubChem CID 174603476) has the molecular formula C25H35N6O8P and a molecular weight of 578.56 g/mol. Its IUPAC name is 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• PubChem CID: 174603476
• Molecular Formula: C25H35N6O8P
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.23
• IUPAC Name: 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid
• SMILES: O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(NCCO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C25H35N6O8P/c32-15-9-26-21-16-19(27-23(29-21)18-6-2-1-3-7-18)24(35)28-20(17-40(37,38)39)25(36)31-13-11-30(12-14-31)10-5-4-8-22(33)34/h1-3,6-7,16,20,32H,4-5,8-15,17H2,(H,28,35)(H,33,34)(H,26,27,29)(H2,37,38,39)/t20-/m0/s1
• InChIKey: SMLWGQMSOLABED-FQEVSTJZSA-N
• XLogP: 0.22
• TPSA: 205.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
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 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The IUPAC name of 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid (CID 174603476) is 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The canonical SMILES for 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is O=C(O)CCCCN1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(NCCO)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

The InChIKey is SMLWGQMSOLABED-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N6O8P/c32-15-9-26-21-16-19(27-23(29-21)18-6-2-1-3-7-18)24(35)28-20(17-40(37,38)39)25(36)31-13-11-30(12-14-31)10-5-4-8-22(33)34/h1-3,6-7,16,20,32H,4-5,8-15,17H2,(H,28,35)(H,33,34)(H,26,27,29)(H2,37,38,39)/t20-/m0/s1.

What are the key properties of 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid?

5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid has a molecular weight of 578.56 g/mol, XLogP of 0.22, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-[[6-(2-hydroxyethylamino)-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 174603476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).