(2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride

C45H61Cl4N7O5 — CID 167436763

About (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride

(2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride (PubChem CID 167436763) has the molecular formula C45H61Cl4N7O5 and a molecular weight of 921.84 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride
• PubChem CID: 167436763
• Molecular Formula: C45H61Cl4N7O5
• Molecular Weight: 921.84 g/mol
• Exact Mass: 919.35
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1C2CCC1CC(NC(=O)Cc1ccc(Cl)c(Cl)c1)C2.Cl.Cl
• InChI: InChI=1S/C45H59Cl2N7O5.2ClH/c1-28(2)21-39(53-44(58)40(24-30-13-7-4-8-14-30)52-42(56)37(49)23-29-11-5-3-6-12-29)43(57)51-38(15-9-10-20-48)45(59)54-33-17-18-34(54)27-32(26-33)50-41(55)25-31-16-19-35(46)36(47)22-31;;/h3-8,11-14,16,19,22,28,32-34,37-40H,9-10,15,17-18,20-21,23-27,48-49H2,1-2H3,(H,50,55)(H,51,57)(H,52,56)(H,53,58);2*1H/t32?,33?,34?,37-,38-,39-,40-;;/m1../s1
• InChIKey: AMOYGQLJJDRENO-PHXIDXKDSA-N
• XLogP: 5.46
• TPSA: 188.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.84
LogP ≤ 5	5.46
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 (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride (CID 167436763) is (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride.

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

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1C2CCC1CC(NC(=O)Cc1ccc(Cl)c(Cl)c1)C2.Cl.Cl.

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

The InChIKey is AMOYGQLJJDRENO-PHXIDXKDSA-N. The full InChI is InChI=1S/C45H59Cl2N7O5.2ClH/c1-28(2)21-39(53-44(58)40(24-30-13-7-4-8-14-30)52-42(56)37(49)23-29-11-5-3-6-12-29)43(57)51-38(15-9-10-20-48)45(59)54-33-17-18-34(54)27-32(26-33)50-41(55)25-31-16-19-35(46)36(47)22-31;;/h3-8,11-14,16,19,22,28,32-34,37-40H,9-10,15,17-18,20-21,23-27,48-49H2,1-2H3,(H,50,55)(H,51,57)(H,52,56)(H,53,58);2*1H/t32?,33?,34?,37-,38-,39-,40-;;/m1../s1.

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

(2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride has a molecular weight of 921.84 g/mol, XLogP of 5.46, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[3-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 167436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).