(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide

C42H66N8O8 — CID 139367223

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide (PubChem CID 139367223) has the molecular formula C42H66N8O8 and a molecular weight of 811.04 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide
• PubChem CID: 139367223
• Molecular Formula: C42H66N8O8
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.50
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide
• SMILES: COCCOCCNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC2(CC1)NC(O)NC2O
• InChI: InChI=1S/C42H66N8O8/c1-29(2)26-34(47-38(53)35(28-31-14-8-5-9-15-31)46-36(51)32(43)27-30-12-6-4-7-13-30)37(52)45-33(16-10-11-19-44-20-23-58-25-24-57-3)39(54)50-21-17-42(18-22-50)40(55)48-41(56)49-42/h4-9,12-15,29,32-35,40-41,44,48-49,55-56H,10-11,16-28,43H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)/t32-,33-,34-,35-,40?,41?/m1/s1
• InChIKey: XADWZZXSWBBWID-JBRWPJJNSA-N
• XLogP: -0.13
• TPSA: 228.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide (CID 139367223) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide is COCCOCCNCCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC2(CC1)NC(O)NC2O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide?

The InChIKey is XADWZZXSWBBWID-JBRWPJJNSA-N. The full InChI is InChI=1S/C42H66N8O8/c1-29(2)26-34(47-38(53)35(28-31-14-8-5-9-15-31)46-36(51)32(43)27-30-12-6-4-7-13-30)37(52)45-33(16-10-11-19-44-20-23-58-25-24-57-3)39(54)50-21-17-42(18-22-50)40(55)48-41(56)49-42/h4-9,12-15,29,32-35,40-41,44,48-49,55-56H,10-11,16-28,43H2,1-3H3,(H,45,52)(H,46,51)(H,47,53)/t32-,33-,34-,35-,40?,41?/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide has a molecular weight of 811.04 g/mol, XLogP of -0.13, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-1-(2,4-dihydroxy-1,3,8-triazaspiro[4.5]decan-8-yl)-6-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 139367223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).