methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate

C28H51N7O7 — CID 134243382

About methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate

methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate (PubChem CID 134243382) has the molecular formula C28H51N7O7 and a molecular weight of 597.76 g/mol. Its IUPAC name is methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate
• PubChem CID: 134243382
• Molecular Formula: C28H51N7O7
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.38
• IUPAC Name: methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate
• SMILES: CNC(=O)CCN(CCCCC1NC(=O)C(CCCCN(CCC(=O)NC)CCC(=O)OC)NC1=O)CCC(=O)NC
• InChI: InChI=1S/C28H51N7O7/c1-29-23(36)11-17-34(18-12-24(37)30-2)15-7-5-9-21-27(40)33-22(28(41)32-21)10-6-8-16-35(19-13-25(38)31-3)20-14-26(39)42-4/h21-22H,5-20H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)(H,32,41)(H,33,40)
• InChIKey: HCLFJSFUGHNNJF-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 178.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	5
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 methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate?

The IUPAC name of methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate (CID 134243382) is methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate is CNC(=O)CCN(CCCCC1NC(=O)C(CCCCN(CCC(=O)NC)CCC(=O)OC)NC1=O)CCC(=O)NC.

What is the InChIKey of methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate?

The InChIKey is HCLFJSFUGHNNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N7O7/c1-29-23(36)11-17-34(18-12-24(37)30-2)15-7-5-9-21-27(40)33-22(28(41)32-21)10-6-8-16-35(19-13-25(38)31-3)20-14-26(39)42-4/h21-22H,5-20H2,1-4H3,(H,29,36)(H,30,37)(H,31,38)(H,32,41)(H,33,40).

What are the key properties of methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate?

methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate has a molecular weight of 597.76 g/mol, XLogP of -1.11, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[5-[4-[bis[3-(methylamino)-3-oxopropyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butyl-[3-(methylamino)-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 134243382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).