Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate

C₁₉H₃₅N₅O₅ — CID 155783384

About Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate

Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate (PubChem CID 155783384) has the molecular formula C₁₉H₃₅N₅O₅ and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate
• PubChem CID: 155783384
• Molecular Formula: C₁₉H₃₅N₅O₅
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.26
• IUPAC Name: ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate
• SMILES: CCOC(=O)C(N)C(=O)NC1CCN(C(=O)CNC(=O)C(CC(C)C)NC)CC1
• InChI: InChI=1S/C19H35N5O5/c1-5-29-19(28)16(20)18(27)23-13-6-8-24(9-7-13)15(25)11-22-17(26)14(21-4)10-12(2)3/h12-14,16,21H,5-11,20H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: UEOQVGSGJBBLBH-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?

The IUPAC name of Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate (CID 155783384) is ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate.

What is the SMILES notation for Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?

The canonical SMILES for Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NC1CCN(C(=O)CNC(=O)C(CC(C)C)NC)CC1.

What is the InChIKey of Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?

The InChIKey is UEOQVGSGJBBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-5-29-19(28)16(20)18(27)23-13-6-8-24(9-7-13)15(25)11-22-17(26)14(21-4)10-12(2)3/h12-14,16,21H,5-11,20H2,1-4H3,(H,22,26)(H,23,27).

What are the key properties of Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?

Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate has a molecular weight of 413.52 g/mol, XLogP of -1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 155783384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155783384 — identifiers, structure, computed properties (public domain)

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