N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C37H55N7O4 — CID 146327912

About N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146327912) has the molecular formula C37H55N7O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146327912
• Molecular Formula: C37H55N7O4
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.43
• IUPAC Name: N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CCC1CC(N)C2
• InChI: InChI=1S/C37H55N7O4/c1-24(2)19-32(35(46)41-31(15-9-10-18-38)37(48)44-28-16-17-29(44)23-27(39)22-28)43-36(47)33(21-26-13-7-4-8-14-26)42-34(45)30(40)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-33H,9-10,15-23,38-40H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)
• InChIKey: SYJFGLYEAKAFRP-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 185.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146327912) is N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1C2CCC1CC(N)C2.

What is the InChIKey of N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is SYJFGLYEAKAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N7O4/c1-24(2)19-32(35(46)41-31(15-9-10-18-38)37(48)44-28-16-17-29(44)23-27(39)22-28)43-36(47)33(21-26-13-7-4-8-14-26)42-34(45)30(40)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-33H,9-10,15-23,38-40H2,1-2H3,(H,41,46)(H,42,45)(H,43,47).

What are the key properties of N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 661.89 g/mol, XLogP of 1.91, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146327912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).