[1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid

C18H29N3O9P2 — CID 10458387

About [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid (PubChem CID 10458387) has the molecular formula C18H29N3O9P2 and a molecular weight of 493.39 g/mol. Its IUPAC name is [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid
• PubChem CID: 10458387
• Molecular Formula: C18H29N3O9P2
• Molecular Weight: 493.39 g/mol
• Exact Mass: 493.14
• IUPAC Name: [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1
• InChI: InChI=1S/C18H29N3O9P2/c22-16(20-11-5-9-18(24,31(25,26)27)32(28,29)30)15(12-13-6-2-1-3-7-13)21-17(23)14-8-4-10-19-14/h1-3,6-7,14-15,19,24H,4-5,8-12H2,(H,20,22)(H,21,23)(H2,25,26,27)(H2,28,29,30)/t14-,15-/m0/s1
• InChIKey: OVXYGZIWIVQKBL-GJZGRUSLSA-N
• XLogP: -0.64
• TPSA: 205.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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 [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid?

The IUPAC name of [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid (CID 10458387) is [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)[C@@H]1CCCN1.

What is the InChIKey of [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid?

The InChIKey is OVXYGZIWIVQKBL-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H29N3O9P2/c22-16(20-11-5-9-18(24,31(25,26)27)32(28,29)30)15(12-13-6-2-1-3-7-13)21-17(23)14-8-4-10-19-14/h1-3,6-7,14-15,19,24H,4-5,8-12H2,(H,20,22)(H,21,23)(H2,25,26,27)(H2,28,29,30)/t14-,15-/m0/s1.

What are the key properties of [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid?

[1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 493.39 g/mol, XLogP of -0.64, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-4-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 10458387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).