[1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid

C33H51N5O13P2S — CID 145307496

About [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid (PubChem CID 145307496) has the molecular formula C33H51N5O13P2S and a molecular weight of 819.81 g/mol. Its IUPAC name is [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid
• PubChem CID: 145307496
• Molecular Formula: C33H51N5O13P2S
• Molecular Weight: 819.81 g/mol
• Exact Mass: 819.27
• IUPAC Name: [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)S12CC(CCO1)C(CCCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)CCO2
• InChI: InChI=1S/C33H51N5O13P2S/c1-23(2)19-29(38-30(39)27(20-24-7-4-3-5-8-24)37-31(40)28-21-34-14-15-35-28)54-22-26(11-18-51-54)25(10-17-50-54)9-6-16-49-32(41)36-13-12-33(42,52(43,44)45)53(46,47)48/h3-5,7-8,14-15,21,23,25-27,29,42H,6,9-13,16-20,22H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)(H2,43,44,45)(H2,46,47,48)/t25?,26?,27-,29+/m1/s1
• InChIKey: SKJWWIGFSNRQIP-TZMYMXTJSA-N
• XLogP: 2.91
• TPSA: 276.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.81
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	8
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 [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid (CID 145307496) is [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)S12CC(CCO1)C(CCCOC(=O)NCCC(O)(P(=O)(O)O)P(=O)(O)O)CCO2.

What is the InChIKey of [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid?

The InChIKey is SKJWWIGFSNRQIP-TZMYMXTJSA-N. The full InChI is InChI=1S/C33H51N5O13P2S/c1-23(2)19-29(38-30(39)27(20-24-7-4-3-5-8-24)37-31(40)28-21-34-14-15-35-28)54-22-26(11-18-51-54)25(10-17-50-54)9-6-16-49-32(41)36-13-12-33(42,52(43,44)45)53(46,47)48/h3-5,7-8,14-15,21,23,25-27,29,42H,6,9-13,16-20,22H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)(H2,43,44,45)(H2,46,47,48)/t25?,26?,27-,29+/m1/s1.

What are the key properties of [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid?

[1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 819.81 g/mol, XLogP of 2.91, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 145307496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).