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

C34H53N11O3 — CID 118965343

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

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965343) has the molecular formula C34H53N11O3 and a molecular weight of 663.87 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 118965343
• Molecular Formula: C34H53N11O3
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.43
• IUPAC Name: (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: CN(Cc1cn(CCCNCCCNC2CCCCC2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1
• InChI: InChI=1S/C34H53N11O3/c1-43(23-27-24-45(42-41-27)20-8-18-36-17-7-19-37-25-9-3-2-4-10-25)34-39-30-12-6-5-11-28(30)32(40-34)38-26-15-21-44(22-16-26)31(46)14-13-29(35)33(47)48/h5-6,11-12,24-26,29,36-37H,2-4,7-10,13-23,35H2,1H3,(H,47,48)(H,38,39,40)/t29-/m0/s1
• InChIKey: XPYOUJASBSAFTF-LJAQVGFWSA-N
• XLogP: 2.74
• TPSA: 179.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 118965343) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is CN(Cc1cn(CCCNCCCNC2CCCCC2)nn1)c1nc(NC2CCN(C(=O)CC[C@H](N)C(=O)O)CC2)c2ccccc2n1.

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

The InChIKey is XPYOUJASBSAFTF-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H53N11O3/c1-43(23-27-24-45(42-41-27)20-8-18-36-17-7-19-37-25-9-3-2-4-10-25)34-39-30-12-6-5-11-28(30)32(40-34)38-26-15-21-44(22-16-26)31(46)14-13-29(35)33(47)48/h5-6,11-12,24-26,29,36-37H,2-4,7-10,13-23,35H2,1H3,(H,47,48)(H,38,39,40)/t29-/m0/s1.

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

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 663.87 g/mol, XLogP of 2.74, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl-methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).