methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate

C27H46N4O4S — CID 22722985

About methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate

methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate (PubChem CID 22722985) has the molecular formula C27H46N4O4S and a molecular weight of 522.76 g/mol. Its IUPAC name is methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
• PubChem CID: 22722985
• Molecular Formula: C27H46N4O4S
• Molecular Weight: 522.76 g/mol
• Exact Mass: 522.32
• IUPAC Name: methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate
• SMILES: COC(=O)CCSCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C27H46N4O4S/c1-20(25(33)30-9-7-29(2)8-10-30)28-26(34)31(11-13-36-12-4-24(32)35-3)6-5-27-17-21-14-22(18-27)16-23(15-21)19-27/h20-23H,4-19H2,1-3H3,(H,28,34)
• InChIKey: ZNZOTXCJGUGSOS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.76
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?

The IUPAC name of methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate (CID 22722985) is methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate.

What is the SMILES notation for methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?

The canonical SMILES for methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate is COC(=O)CCSCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1.

What is the InChIKey of methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?

The InChIKey is ZNZOTXCJGUGSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O4S/c1-20(25(33)30-9-7-29(2)8-10-30)28-26(34)31(11-13-36-12-4-24(32)35-3)6-5-27-17-21-14-22(18-27)16-23(15-21)19-27/h20-23H,4-19H2,1-3H3,(H,28,34).

What are the key properties of methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate?

methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate has a molecular weight of 522.76 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethylsulfanyl]propanoate is sourced from PubChem (CID 22722985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).