[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate

C24H39N6O10P — CID 167283534

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate (PubChem CID 167283534) has the molecular formula C24H39N6O10P and a molecular weight of 602.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate
• PubChem CID: 167283534
• Molecular Formula: C24H39N6O10P
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.25
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(COP(=O)(O)O)cc1
• InChI: InChI=1S/C24H39N6O10P/c1-17(2)22(29-21(31)8-10-37-12-14-39-15-13-38-11-9-26-30-25)24(33)27-18(3)23(32)28-20-6-4-19(5-7-20)16-40-41(34,35)36/h4-7,17-18,22H,8-16H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H2,34,35,36)/t18-,22-/m0/s1
• InChIKey: ILGOMPZRIBBNEC-AVRDEDQJSA-N
• XLogP: 1.63
• TPSA: 230.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate (CID 167283534) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate is CC(C)[C@H](NC(=O)CCOCCOCCOCCN=[N+]=[N-])C(=O)N[C@@H](C)C(=O)Nc1ccc(COP(=O)(O)O)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate?

The InChIKey is ILGOMPZRIBBNEC-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H39N6O10P/c1-17(2)22(29-21(31)8-10-37-12-14-39-15-13-38-11-9-26-30-25)24(33)27-18(3)23(32)28-20-6-4-19(5-7-20)16-40-41(34,35)36/h4-7,17-18,22H,8-16H2,1-3H3,(H,27,33)(H,28,32)(H,29,31)(H2,34,35,36)/t18-,22-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate?

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate has a molecular weight of 602.58 g/mol, XLogP of 1.63, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 167283534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).