[(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid

C40H64N9O6P — CID 158291178

About [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid

[(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid (PubChem CID 158291178) has the molecular formula C40H64N9O6P and a molecular weight of 797.98 g/mol. Its IUPAC name is [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid.

Molecular Properties

• Compound Name: [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid
• PubChem CID: 158291178
• Molecular Formula: C40H64N9O6P
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.47
• IUPAC Name: [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid
• SMILES: N[C@@H](CCC(=O)CCCN1CCC(Nc2nc(NCc3cc(CCCNCCCNC4CCCCC4)on3)nc3ccccc23)CC1)C(=O)CCCP(=O)(O)O
• InChI: InChI=1S/C40H64N9O6P/c41-36(38(51)16-8-27-56(52,53)54)18-17-33(50)12-7-24-49-25-19-31(20-26-49)45-39-35-14-4-5-15-37(35)46-40(47-39)44-29-32-28-34(55-48-32)13-6-21-42-22-9-23-43-30-10-2-1-3-11-30/h4-5,14-15,28,30-31,36,42-43H,1-3,6-13,16-27,29,41H2,(H2,52,53,54)(H2,44,45,46,47)/t36-/m0/s1
• InChIKey: JDYSVZZTFQSNQV-BHVANESWSA-N
• XLogP: 4.92
• TPSA: 220.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

The IUPAC name of [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid (CID 158291178) is [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid.

What is the SMILES notation for [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

The canonical SMILES for [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid is N[C@@H](CCC(=O)CCCN1CCC(Nc2nc(NCc3cc(CCCNCCCNC4CCCCC4)on3)nc3ccccc23)CC1)C(=O)CCCP(=O)(O)O.

What is the InChIKey of [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

The InChIKey is JDYSVZZTFQSNQV-BHVANESWSA-N. The full InChI is InChI=1S/C40H64N9O6P/c41-36(38(51)16-8-27-56(52,53)54)18-17-33(50)12-7-24-49-25-19-31(20-26-49)45-39-35-14-4-5-15-37(35)46-40(47-39)44-29-32-28-34(55-48-32)13-6-21-42-22-9-23-43-30-10-2-1-3-11-30/h4-5,14-15,28,30-31,36,42-43H,1-3,6-13,16-27,29,41H2,(H2,52,53,54)(H2,44,45,46,47)/t36-/m0/s1.

What are the key properties of [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

[(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid has a molecular weight of 797.98 g/mol, XLogP of 4.92, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-11-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,2-oxazol-3-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid is sourced from PubChem (CID 158291178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).