benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate

C44H59N7O6 — CID 146327941

About benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate

benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate (PubChem CID 146327941) has the molecular formula C44H59N7O6 and a molecular weight of 782.00 g/mol. Its IUPAC name is benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
• PubChem CID: 146327941
• Molecular Formula: C44H59N7O6
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.45
• IUPAC Name: benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CC1CN(CC(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C44H59N7O6/c1-30(2)22-38(49-43(55)39(24-32-16-8-4-9-17-32)48-41(53)36(46)23-31-14-6-3-7-15-31)42(54)47-37(20-12-13-21-45)44(56)51-34-25-35(51)27-50(26-34)28-40(52)57-29-33-18-10-5-11-19-33/h3-11,14-19,30,34-39H,12-13,20-29,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55)
• InChIKey: AETXWKGGFOQFGL-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 189.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	2.46
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 benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The IUPAC name of benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate (CID 146327941) is benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate.

What is the SMILES notation for benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The canonical SMILES for benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CC1CN(CC(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

The InChIKey is AETXWKGGFOQFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N7O6/c1-30(2)22-38(49-43(55)39(24-32-16-8-4-9-17-32)48-41(53)36(46)23-31-14-6-3-7-15-31)42(54)47-37(20-12-13-21-45)44(56)51-34-25-35(51)27-50(26-34)28-40(52)57-29-33-18-10-5-11-19-33/h3-11,14-19,30,34-39H,12-13,20-29,45-46H2,1-2H3,(H,47,54)(H,48,53)(H,49,55).

What are the key properties of benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate?

benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate has a molecular weight of 782.00 g/mol, XLogP of 2.46, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[6-[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate is sourced from PubChem (CID 146327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).