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

C40H60N8O5 — CID 146586396

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

N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 146586396) has the molecular formula C40H60N8O5 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 146586396
• Molecular Formula: C40H60N8O5
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.47
• IUPAC Name: N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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)N1CCC2(CC1)CN(C(=O)C(C)N)C2
• InChI: InChI=1S/C40H60N8O5/c1-27(2)22-33(46-37(51)34(24-30-14-8-5-9-15-30)45-35(49)31(43)23-29-12-6-4-7-13-29)36(50)44-32(16-10-11-19-41)39(53)47-20-17-40(18-21-47)25-48(26-40)38(52)28(3)42/h4-9,12-15,27-28,31-34H,10-11,16-26,41-43H2,1-3H3,(H,44,50)(H,45,49)(H,46,51)
• InChIKey: YNPFGHXKMITMRU-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 205.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	1.23
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-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 146586396) is N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-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)N1CCC2(CC1)CN(C(=O)C(C)N)C2.

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

The InChIKey is YNPFGHXKMITMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N8O5/c1-27(2)22-33(46-37(51)34(24-30-14-8-5-9-15-30)45-35(49)31(43)23-29-12-6-4-7-13-29)36(50)44-32(16-10-11-19-41)39(53)47-20-17-40(18-21-47)25-48(26-40)38(52)28(3)42/h4-9,12-15,27-28,31-34H,10-11,16-26,41-43H2,1-3H3,(H,44,50)(H,45,49)(H,46,51).

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

N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 732.97 g/mol, XLogP of 1.23, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 146586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).