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

C28H44N10O2 — CID 118965290

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

(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid (PubChem CID 118965290) has the molecular formula C28H44N10O2 and a molecular weight of 552.73 g/mol. Its IUPAC name is (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid
• PubChem CID: 118965290
• Molecular Formula: C28H44N10O2
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.36
• IUPAC Name: (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid
• SMILES: N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)O
• InChI: InChI=1S/C28H44N10O2/c29-24(27(39)40)12-6-16-32-26-23-11-4-5-13-25(23)34-28(35-26)33-19-22-20-38(37-36-22)18-8-15-30-14-7-17-31-21-9-2-1-3-10-21/h4-5,11,13,20-21,24,30-31H,1-3,6-10,12,14-19,29H2,(H,39,40)(H2,32,33,34,35)/t24-/m0/s1
• InChIKey: GLPRFNJUGWJRLD-DEOSSOPVSA-N
• XLogP: 2.73
• TPSA: 167.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid (CID 118965290) is (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid is N[C@@H](CCCNc1nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)nc2ccccc12)C(=O)O.

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

The InChIKey is GLPRFNJUGWJRLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H44N10O2/c29-24(27(39)40)12-6-16-32-26-23-11-4-5-13-25(23)34-28(35-26)33-19-22-20-38(37-36-22)18-8-15-30-14-7-17-31-21-9-2-1-3-10-21/h4-5,11,13,20-21,24,30-31H,1-3,6-10,12,14-19,29H2,(H,39,40)(H2,32,33,34,35)/t24-/m0/s1.

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

(2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid has a molecular weight of 552.73 g/mol, XLogP of 2.73, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]pentanoic acid is sourced from PubChem (CID 118965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).