[[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate

C23H26N3O9P — CID 146408797

About [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate

[[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate (PubChem CID 146408797) has the molecular formula C23H26N3O9P and a molecular weight of 519.45 g/mol. Its IUPAC name is [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate.

Molecular Properties

• Compound Name: [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate
• PubChem CID: 146408797
• Molecular Formula: C23H26N3O9P
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.14
• IUPAC Name: [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate
• SMILES: CNC(=O)C(C)(C(=O)NOP(=O)(O)O)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CO)cc2)cc1
• InChI: InChI=1S/C23H26N3O9P/c1-23(21(30)24-2,22(31)25-35-36(32,33)34)26(3)20(29)18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)19(28)14-27/h6-13,19,27-28H,14H2,1-3H3,(H,24,30)(H,25,31)(H2,32,33,34)/t19-,23?/m1/s1
• InChIKey: YSCFRCXFOYYHBK-HWYAHNCWSA-N
• XLogP: -0.17
• TPSA: 185.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate?

The IUPAC name of [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate (CID 146408797) is [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate.

What is the SMILES notation for [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate?

The canonical SMILES for [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate is CNC(=O)C(C)(C(=O)NOP(=O)(O)O)N(C)C(=O)c1ccc(C#Cc2ccc([C@H](O)CO)cc2)cc1.

What is the InChIKey of [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate?

The InChIKey is YSCFRCXFOYYHBK-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H26N3O9P/c1-23(21(30)24-2,22(31)25-35-36(32,33)34)26(3)20(29)18-12-8-16(9-13-18)5-4-15-6-10-17(11-7-15)19(28)14-27/h6-13,19,27-28H,14H2,1-3H3,(H,24,30)(H,25,31)(H2,32,33,34)/t19-,23?/m1/s1.

What are the key properties of [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate?

[[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate has a molecular weight of 519.45 g/mol, XLogP of -0.17, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[4-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]benzoyl]-methylamino]-2-methyl-3-(methylamino)-3-oxopropanoyl]amino] dihydrogen phosphate is sourced from PubChem (CID 146408797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).