2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid

C31H53N11O3 — CID 118965398

About 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid

2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid (PubChem CID 118965398) has the molecular formula C31H53N11O3 and a molecular weight of 627.84 g/mol. Its IUPAC name is 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
• PubChem CID: 118965398
• Molecular Formula: C31H53N11O3
• Molecular Weight: 627.84 g/mol
• Exact Mass: 627.43
• IUPAC Name: 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
• SMILES: Cc1cc(N(C)C2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
• InChI: InChI=1S/C31H53N11O3/c1-24-20-28(40(2)27-11-18-41(19-12-27)29(43)10-16-33-22-30(44)45)37-31(36-24)35-21-26-23-42(39-38-26)17-7-14-32-13-6-15-34-25-8-4-3-5-9-25/h20,23,25,27,32-34H,3-19,21-22H2,1-2H3,(H,44,45)(H,35,36,37)
• InChIKey: XXEHPLDPTJSSFU-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 165.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.84
LogP ≤ 5	1.77
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 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?

The IUPAC name of 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid (CID 118965398) is 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid is Cc1cc(N(C)C2CCN(C(=O)CCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1.

What is the InChIKey of 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?

The InChIKey is XXEHPLDPTJSSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N11O3/c1-24-20-28(40(2)27-11-18-41(19-12-27)29(43)10-16-33-22-30(44)45)37-31(36-24)35-21-26-23-42(39-38-26)17-7-14-32-13-6-15-34-25-8-4-3-5-9-25/h20,23,25,27,32-34H,3-19,21-22H2,1-2H3,(H,44,45)(H,35,36,37).

What are the key properties of 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid?

2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid has a molecular weight of 627.84 g/mol, XLogP of 1.77, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 118965398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).