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

C34H53N11O3 — CID 118965853

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

(2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 118965853) 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-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 118965853
• Molecular Formula: C34H53N11O3
• Molecular Weight: 663.87 g/mol
• Exact Mass: 663.43
• IUPAC Name: (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O
• InChI: InChI=1S/C34H53N11O3/c35-29(33(47)48)13-14-31(46)44-21-15-26(16-22-44)39-32-28-11-4-5-12-30(28)40-34(41-32)38-23-27-24-45(43-42-27)20-7-6-17-36-18-8-19-37-25-9-2-1-3-10-25/h4-5,11-12,24-26,29,36-37H,1-3,6-10,13-23,35H2,(H,47,48)(H2,38,39,40,41)/t29-/m0/s1
• InChIKey: IYKWZXKCIADJPD-LJAQVGFWSA-N
• XLogP: 3.11
• TPSA: 188.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.87
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
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-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 118965853) is (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.

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

The InChIKey is IYKWZXKCIADJPD-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H53N11O3/c35-29(33(47)48)13-14-31(46)44-21-15-26(16-22-44)39-32-28-11-4-5-12-30(28)40-34(41-32)38-23-27-24-45(43-42-27)20-7-6-17-36-18-8-19-37-25-9-2-1-3-10-25/h4-5,11-12,24-26,29,36-37H,1-3,6-10,13-23,35H2,(H,47,48)(H2,38,39,40,41)/t29-/m0/s1.

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

(2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 663.87 g/mol, XLogP of 3.11, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[4-[[2-[[1-[4-[3-(cyclohexylamino)propylamino]butyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118965853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).