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

C38H63N12O5P — CID 158291174

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

[(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid (PubChem CID 158291174) has the molecular formula C38H63N12O5P and a molecular weight of 798.97 g/mol. Its IUPAC name is [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid.

Molecular Properties

• Compound Name: [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid
• PubChem CID: 158291174
• Molecular Formula: C38H63N12O5P
• Molecular Weight: 798.97 g/mol
• Exact Mass: 798.48
• IUPAC Name: [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid
• SMILES: N[C@@H](CCC(=O)CCCN1CCC(Nc2nc(NCc3nnnn3CCCNCCCNC3CCCCC3)nc3ccccc23)CC1)C(=O)CCCP(=O)(O)O
• InChI: InChI=1S/C38H63N12O5P/c39-33(35(52)15-7-27-56(53,54)55)17-16-31(51)12-6-23-49-25-18-30(19-26-49)43-37-32-13-4-5-14-34(32)44-38(45-37)42-28-36-46-47-48-50(36)24-9-21-40-20-8-22-41-29-10-2-1-3-11-29/h4-5,13-14,29-30,33,40-41H,1-3,6-12,15-28,39H2,(H2,53,54,55)(H2,42,43,44,45)/t33-/m0/s1
• InChIKey: OXLNLFXYICYJPK-XIFFEERXSA-N
• XLogP: 3.38
• TPSA: 238.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	7
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 [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

The IUPAC name of [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid (CID 158291174) is [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid?

The canonical SMILES for [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid is N[C@@H](CCC(=O)CCCN1CCC(Nc2nc(NCc3nnnn3CCCNCCCNC3CCCCC3)nc3ccccc23)CC1)C(=O)CCCP(=O)(O)O.

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

The InChIKey is OXLNLFXYICYJPK-XIFFEERXSA-N. The full InChI is InChI=1S/C38H63N12O5P/c39-33(35(52)15-7-27-56(53,54)55)17-16-31(51)12-6-23-49-25-18-30(19-26-49)43-37-32-13-4-5-14-34(32)44-38(45-37)42-28-36-46-47-48-50(36)24-9-21-40-20-8-22-41-29-10-2-1-3-11-29/h4-5,13-14,29-30,33,40-41H,1-3,6-12,15-28,39H2,(H2,53,54,55)(H2,42,43,44,45)/t33-/m0/s1.

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

[(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid has a molecular weight of 798.97 g/mol, XLogP of 3.38, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-11-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]tetrazol-5-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-4,8-dioxoundecyl]phosphonic acid is sourced from PubChem (CID 158291174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).