N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide

C28H42N6O5 — CID 137433158

About N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide

N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide (PubChem CID 137433158) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide
• PubChem CID: 137433158
• Molecular Formula: C28H42N6O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.32
• IUPAC Name: N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide
• SMILES: CC(=O)N1CCC2(CC1)CN(C(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)Cc1ccccc1)C2
• InChI: InChI=1S/C28H42N6O5/c1-19(2)13-23(32-24(36)15-30-26(38)22(29)14-21-7-5-4-6-8-21)27(39)31-16-25(37)34-17-28(18-34)9-11-33(12-10-28)20(3)35/h4-8,19,22-23H,9-18,29H2,1-3H3,(H,30,38)(H,31,39)(H,32,36)
• InChIKey: PWJNSIWXQDKYCX-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 153.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide?

The IUPAC name of N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide (CID 137433158) is N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide?

The canonical SMILES for N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide is CC(=O)N1CCC2(CC1)CN(C(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(N)Cc1ccccc1)C2.

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

The InChIKey is PWJNSIWXQDKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O5/c1-19(2)13-23(32-24(36)15-30-26(38)22(29)14-21-7-5-4-6-8-21)27(39)31-16-25(37)34-17-28(18-34)9-11-33(12-10-28)20(3)35/h4-8,19,22-23H,9-18,29H2,1-3H3,(H,30,38)(H,31,39)(H,32,36).

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

N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide has a molecular weight of 542.68 g/mol, XLogP of -0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-oxoethyl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 137433158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).