[(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate

C20H41N7O5 — CID 142056457

About [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate

[(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate (PubChem CID 142056457) has the molecular formula C20H41N7O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate
• PubChem CID: 142056457
• Molecular Formula: C20H41N7O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.32
• IUPAC Name: [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate
• SMILES: NCCC/C=C(\COC(=O)N[C@H](CCCCN)COC(N)=O)NC(=O)CNCCCCN
• InChI: InChI=1S/C20H41N7O5/c21-9-3-1-7-16(26-18(28)13-25-12-6-5-11-23)15-32-20(30)27-17(8-2-4-10-22)14-31-19(24)29/h7,17,25H,1-6,8-15,21-23H2,(H2,24,29)(H,26,28)(H,27,30)/b16-7+/t17-/m1/s1
• InChIKey: XMFNLGDIQPSUGM-DYFCPDHGSA-N
• XLogP: -0.63
• TPSA: 209.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate?

The IUPAC name of [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate (CID 142056457) is [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate.

What is the SMILES notation for [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate?

The canonical SMILES for [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate is NCCC/C=C(\COC(=O)N[C@H](CCCCN)COC(N)=O)NC(=O)CNCCCCN.

What is the InChIKey of [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate?

The InChIKey is XMFNLGDIQPSUGM-DYFCPDHGSA-N. The full InChI is InChI=1S/C20H41N7O5/c21-9-3-1-7-16(26-18(28)13-25-12-6-5-11-23)15-32-20(30)27-17(8-2-4-10-22)14-31-19(24)29/h7,17,25H,1-6,8-15,21-23H2,(H2,24,29)(H,26,28)(H,27,30)/b16-7+/t17-/m1/s1.

What are the key properties of [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate?

[(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of -0.63, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-amino-2-[[2-(4-aminobutylamino)acetyl]amino]hex-2-enyl] N-[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]carbamate is sourced from PubChem (CID 142056457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).