cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

C38H59N11O3 — CID 118965257

About cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate

cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (PubChem CID 118965257) has the molecular formula C38H59N11O3 and a molecular weight of 717.96 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
• PubChem CID: 118965257
• Molecular Formula: C38H59N11O3
• Molecular Weight: 717.96 g/mol
• Exact Mass: 717.48
• IUPAC Name: cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate
• SMILES: N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)OC1CCCC1
• InChI: InChI=1S/C38H59N11O3/c39-33(37(51)52-31-12-4-5-13-31)16-17-35(50)48-24-18-29(19-25-48)43-36-32-14-6-7-15-34(32)44-38(45-36)42-26-30-27-49(47-46-30)23-9-21-40-20-8-22-41-28-10-2-1-3-11-28/h6-7,14-15,27-29,31,33,40-41H,1-5,8-13,16-26,39H2,(H2,42,43,44,45)/t33-/m0/s1
• InChIKey: OTIUENMHWCJWPM-XIFFEERXSA-N
• XLogP: 4.12
• TPSA: 177.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.96
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The IUPAC name of cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate (CID 118965257) is cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate.

What is the SMILES notation for cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The canonical SMILES for cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

The InChIKey is OTIUENMHWCJWPM-XIFFEERXSA-N. The full InChI is InChI=1S/C38H59N11O3/c39-33(37(51)52-31-12-4-5-13-31)16-17-35(50)48-24-18-29(19-25-48)43-36-32-14-6-7-15-34(32)44-38(45-36)42-26-30-27-49(47-46-30)23-9-21-40-20-8-22-41-28-10-2-1-3-11-28/h6-7,14-15,27-29,31,33,40-41H,1-5,8-13,16-26,39H2,(H2,42,43,44,45)/t33-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate?

cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 717.96 g/mol, XLogP of 4.12, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 118965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).