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

C33H53N11O3 — CID 145051813

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

2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 145051813) has the molecular formula C33H53N11O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 145051813
• Molecular Formula: C33H53N11O3
• Molecular Weight: 651.86 g/mol
• Exact Mass: 651.43
• IUPAC Name: 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: CCCC(CC)NCCCNCCCn1cc(CNc2nc(NC3CCN(C(=O)CCC(N)C(=O)O)CC3)c3ccccc3n2)nn1
• InChI: InChI=1S/C33H53N11O3/c1-3-9-24(4-2)36-18-7-16-35-17-8-19-44-23-26(41-42-44)22-37-33-39-29-11-6-5-10-27(29)31(40-33)38-25-14-20-43(21-15-25)30(45)13-12-28(34)32(46)47/h5-6,10-11,23-25,28,35-36H,3-4,7-9,12-22,34H2,1-2H3,(H,46,47)(H2,37,38,39,40)
• InChIKey: VVIWZQJFADMKOK-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 188.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	2.97
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 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid (CID 145051813) is 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is CCCC(CC)NCCCNCCCn1cc(CNc2nc(NC3CCN(C(=O)CCC(N)C(=O)O)CC3)c3ccccc3n2)nn1.

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

The InChIKey is VVIWZQJFADMKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N11O3/c1-3-9-24(4-2)36-18-7-16-35-17-8-19-44-23-26(41-42-44)22-37-33-39-29-11-6-5-10-27(29)31(40-33)38-25-14-20-43(21-15-25)30(45)13-12-28(34)32(46)47/h5-6,10-11,23-25,28,35-36H,3-4,7-9,12-22,34H2,1-2H3,(H,46,47)(H2,37,38,39,40).

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

2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 651.86 g/mol, XLogP of 2.97, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[4-[[2-[[1-[3-[3-(hexan-3-ylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 145051813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).