N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C₄₃H₆₆N₈O₅ — CID 153497911

About N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 153497911) has the molecular formula C₄₃H₆₆N₈O₅ and a molecular weight of 775.05 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 153497911
• Molecular Formula: C₄₃H₆₆N₈O₅
• Molecular Weight: 775.05 g/mol
• Exact Mass: 774.52
• IUPAC Name: N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(C(=O)[C@H](N)CC(C)C)CC2)C1
• InChI: InChI=1S/C43H66N8O5/c1-29(2)23-34(46)41(55)50-21-18-43(19-22-50)27-51(28-43)42(56)35(17-11-12-20-44)47-39(53)36(24-30(3)4)49-40(54)37(26-32-15-9-6-10-16-32)48-38(52)33(45)25-31-13-7-5-8-14-31/h5-10,13-16,29-30,33-37H,11-12,17-28,44-46H2,1-4H3,(H,47,53)(H,48,52)(H,49,54)/t33-,34-,35-,36?,37-/m1/s1
• InChIKey: JFWMHXYHNNHIQW-KOPLESNTSA-N
• XLogP: 2.25
• TPSA: 205.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.05
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 153497911) is N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2(CCN(C(=O)[C@H](N)CC(C)C)CC2)C1.

What is the InChIKey of N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is JFWMHXYHNNHIQW-KOPLESNTSA-N. The full InChI is InChI=1S/C43H66N8O5/c1-29(2)23-34(46)41(55)50-21-18-43(19-22-50)27-51(28-43)42(56)35(17-11-12-20-44)47-39(53)36(24-30(3)4)49-40(54)37(26-32-15-9-6-10-16-32)48-38(52)33(45)25-31-13-7-5-8-14-31/h5-10,13-16,29-30,33-37H,11-12,17-28,44-46H2,1-4H3,(H,47,53)(H,48,52)(H,49,54)/t33-,34-,35-,36?,37-/m1/s1.

What are the key properties of N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 775.05 g/mol, XLogP of 2.25, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 153497911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153497911 — identifiers, structure, computed properties (public domain)

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