benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate

C28H39N7O7 — CID 155277480

About benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate

benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate (PubChem CID 155277480) has the molecular formula C28H39N7O7 and a molecular weight of 585.66 g/mol. Its IUPAC name is benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate
• PubChem CID: 155277480
• Molecular Formula: C28H39N7O7
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.29
• IUPAC Name: benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate
• SMILES: CC(C)(C)OCC(NC(=O)N(N)Cc1ccccc1)C(=O)NCC(=O)NN(CCC(=O)OCc1ccccc1)C(N)=O
• InChI: InChI=1S/C28H39N7O7/c1-28(2,3)42-19-22(32-27(40)34(30)17-20-10-6-4-7-11-20)25(38)31-16-23(36)33-35(26(29)39)15-14-24(37)41-18-21-12-8-5-9-13-21/h4-13,22H,14-19,30H2,1-3H3,(H2,29,39)(H,31,38)(H,32,40)(H,33,36)
• InChIKey: VHIDVDODQMFRKR-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 198.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate?

The IUPAC name of benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate (CID 155277480) is benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate.

What is the SMILES notation for benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate?

The canonical SMILES for benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate is CC(C)(C)OCC(NC(=O)N(N)Cc1ccccc1)C(=O)NCC(=O)NN(CCC(=O)OCc1ccccc1)C(N)=O.

What is the InChIKey of benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate?

The InChIKey is VHIDVDODQMFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O7/c1-28(2,3)42-19-22(32-27(40)34(30)17-20-10-6-4-7-11-20)25(38)31-16-23(36)33-35(26(29)39)15-14-24(37)41-18-21-12-8-5-9-13-21/h4-13,22H,14-19,30H2,1-3H3,(H2,29,39)(H,31,38)(H,32,40)(H,33,36).

What are the key properties of benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate?

benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate has a molecular weight of 585.66 g/mol, XLogP of 0.92, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[[2-[[2-[[amino(benzyl)carbamoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-carbamoylamino]propanoate is sourced from PubChem (CID 155277480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).