(2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid

C30H39N7O7 — CID 23929009

About (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid (PubChem CID 23929009) has the molecular formula C30H39N7O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid
• PubChem CID: 23929009
• Molecular Formula: C30H39N7O7
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.29
• IUPAC Name: (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1)C(=O)O
• InChI: InChI=1S/C30H39N7O7/c1-20(2)16-23(27(39)40)34-30-36-28(35-29(37-30)33-18-21-8-9-24-25(17-21)44-19-43-24)32-11-13-42-15-14-41-12-10-31-26(38)22-6-4-3-5-7-22/h3-9,17,20,23H,10-16,18-19H2,1-2H3,(H,31,38)(H,39,40)(H3,32,33,34,35,36,37)/t23-/m0/s1
• InChIKey: JKPZSGOQSVDMRI-QHCPKHFHSA-N
• XLogP: 3.00
• TPSA: 178.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
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 (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid (CID 23929009) is (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid is CC(C)C[C@H](Nc1nc(NCCOCCOCCNC(=O)c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid?

The InChIKey is JKPZSGOQSVDMRI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39N7O7/c1-20(2)16-23(27(39)40)34-30-36-28(35-29(37-30)33-18-21-8-9-24-25(17-21)44-19-43-24)32-11-13-42-15-14-41-12-10-31-26(38)22-6-4-3-5-7-22/h3-9,17,20,23H,10-16,18-19H2,1-2H3,(H,31,38)(H,39,40)(H3,32,33,34,35,36,37)/t23-/m0/s1.

What are the key properties of (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid?

(2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 609.68 g/mol, XLogP of 3.00, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(1,3-benzodioxol-5-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23929009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).