[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C29H35N5O7 — CID 54464068

About [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 54464068) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 54464068
• Molecular Formula: C29H35N5O7
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.25
• IUPAC Name: [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OCOC(=O)C(C)(C)C)C(=O)C2Cc2ccccc2)cc1
• InChI: InChI=1S/C29H35N5O7/c1-29(2,3)28(39)41-18-40-24(36)17-33-13-14-34(22(27(33)38)15-19-7-5-4-6-8-19)23(35)16-32-26(37)21-11-9-20(10-12-21)25(30)31/h4-12,22H,13-18H2,1-3H3,(H3,30,31)(H,32,37)
• InChIKey: XDQDNAQCHKAWDW-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 172.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 54464068) is [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)OCOC(=O)C(C)(C)C)C(=O)C2Cc2ccccc2)cc1.

What is the InChIKey of [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is XDQDNAQCHKAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-29(2,3)28(39)41-18-40-24(36)17-33-13-14-34(22(27(33)38)15-19-7-5-4-6-8-19)23(35)16-32-26(37)21-11-9-20(10-12-21)25(30)31/h4-12,22H,13-18H2,1-3H3,(H3,30,31)(H,32,37).

What are the key properties of [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?

[2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 565.63 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-benzyl-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54464068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).