(2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C46H59N7O6 — CID 167439510

About (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 167439510) has the molecular formula C46H59N7O6 and a molecular weight of 806.02 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 167439510
• Molecular Formula: C46H59N7O6
• Molecular Weight: 806.02 g/mol
• Exact Mass: 805.45
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• 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)N1CCC2(CC1)CN(C(=O)c1ccc3occc3c1)C2
• InChI: InChI=1S/C46H59N7O6/c1-31(2)25-38(51-43(56)39(27-33-13-7-4-8-14-33)50-41(54)36(48)26-32-11-5-3-6-12-32)42(55)49-37(15-9-10-21-47)45(58)52-22-19-46(20-23-52)29-53(30-46)44(57)35-16-17-40-34(28-35)18-24-59-40/h3-8,11-14,16-18,24,28,31,36-39H,9-10,15,19-23,25-27,29-30,47-48H2,1-2H3,(H,49,55)(H,50,54)(H,51,56)/t36-,37-,38-,39-/m1/s1
• InChIKey: ZFELIHAEQROTJQ-WRCAVZGJSA-N
• XLogP: 3.94
• TPSA: 193.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.02
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
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 (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 167439510) is (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-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 (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide 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)N1CCC2(CC1)CN(C(=O)c1ccc3occc3c1)C2.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is ZFELIHAEQROTJQ-WRCAVZGJSA-N. The full InChI is InChI=1S/C46H59N7O6/c1-31(2)25-38(51-43(56)39(27-33-13-7-4-8-14-33)50-41(54)36(48)26-32-11-5-3-6-12-32)42(55)49-37(15-9-10-21-47)45(58)52-22-19-46(20-23-52)29-53(30-46)44(57)35-16-17-40-34(28-35)18-24-59-40/h3-8,11-14,16-18,24,28,31,36-39H,9-10,15,19-23,25-27,29-30,47-48H2,1-2H3,(H,49,55)(H,50,54)(H,51,56)/t36-,37-,38-,39-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

(2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 806.02 g/mol, XLogP of 3.94, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-[2-(1-benzofuran-5-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 167439510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).