2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid

C38H64N13O6P — CID 118965396

About 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid

2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid (PubChem CID 118965396) has the molecular formula C38H64N13O6P and a molecular weight of 829.99 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid
• PubChem CID: 118965396
• Molecular Formula: C38H64N13O6P
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.48
• IUPAC Name: 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid
• SMILES: N[C@@H](CCC(=O)NC[C@@H](O)CN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCP(=O)(O)O
• InChI: InChI=1S/C38H64N13O6P/c39-33(37(54)42-19-23-58(55,56)57)12-13-35(53)43-25-31(52)27-50-21-14-29(15-22-50)45-36-32-10-4-5-11-34(32)46-38(47-36)44-24-30-26-51(49-48-30)20-7-17-40-16-6-18-41-28-8-2-1-3-9-28/h4-5,10-11,26,28-29,31,33,40-41,52H,1-3,6-9,12-25,27,39H2,(H,42,54)(H,43,53)(H2,55,56,57)(H2,44,45,46,47)/t31-,33+/m1/s1
• InChIKey: NPZDJULPSGXWEH-VTIYRKAUSA-N
• XLogP: 0.88
• TPSA: 269.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid?

The IUPAC name of 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid (CID 118965396) is 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid.

What is the SMILES notation for 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid?

The canonical SMILES for 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid is N[C@@H](CCC(=O)NC[C@@H](O)CN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCCP(=O)(O)O.

What is the InChIKey of 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid?

The InChIKey is NPZDJULPSGXWEH-VTIYRKAUSA-N. The full InChI is InChI=1S/C38H64N13O6P/c39-33(37(54)42-19-23-58(55,56)57)12-13-35(53)43-25-31(52)27-50-21-14-29(15-22-50)45-36-32-10-4-5-11-34(32)46-38(47-36)44-24-30-26-51(49-48-30)20-7-17-40-16-6-18-41-28-8-2-1-3-9-28/h4-5,10-11,26,28-29,31,33,40-41,52H,1-3,6-9,12-25,27,39H2,(H,42,54)(H,43,53)(H2,55,56,57)(H2,44,45,46,47)/t31-,33+/m1/s1.

What are the key properties of 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid?

2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid has a molecular weight of 829.99 g/mol, XLogP of 0.88, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-amino-5-[[(2R)-3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]ethylphosphonic acid is sourced from PubChem (CID 118965396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).