(2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide

C40H58N12O2 — CID 118965434

About (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide

(2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide (PubChem CID 118965434) has the molecular formula C40H58N12O2 and a molecular weight of 738.99 g/mol. Its IUPAC name is (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide
• PubChem CID: 118965434
• Molecular Formula: C40H58N12O2
• Molecular Weight: 738.99 g/mol
• Exact Mass: 738.48
• IUPAC Name: (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide
• SMILES: N[C@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C40H58N12O2/c41-35(39(54)44-27-30-11-3-1-4-12-30)17-18-37(53)51-25-19-32(20-26-51)46-38-34-15-7-8-16-36(34)47-40(48-38)45-28-33-29-52(50-49-33)24-10-22-42-21-9-23-43-31-13-5-2-6-14-31/h1,3-4,7-8,11-12,15-16,29,31-32,35,42-43H,2,5-6,9-10,13-14,17-28,41H2,(H,44,54)(H2,45,46,47,48)/t35-/m1/s1
• InChIKey: XEPCQWUJHYHAFS-PGUFJCEWSA-N
• XLogP: 3.95
• TPSA: 180.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.99
LogP ≤ 5	3.95
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 (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide?

The IUPAC name of (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide (CID 118965434) is (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide.

What is the SMILES notation for (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide?

The canonical SMILES for (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide is N[C@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)NCc1ccccc1.

What is the InChIKey of (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide?

The InChIKey is XEPCQWUJHYHAFS-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H58N12O2/c41-35(39(54)44-27-30-11-3-1-4-12-30)17-18-37(53)51-25-19-32(20-26-51)46-38-34-15-7-8-16-36(34)47-40(48-38)45-28-33-29-52(50-49-33)24-10-22-42-21-9-23-43-31-13-5-2-6-14-31/h1,3-4,7-8,11-12,15-16,29,31-32,35,42-43H,2,5-6,9-10,13-14,17-28,41H2,(H,44,54)(H2,45,46,47,48)/t35-/m1/s1.

What are the key properties of (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide?

(2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide has a molecular weight of 738.99 g/mol, XLogP of 3.95, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-benzyl-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 118965434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).