methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

C29H28N8O5 — CID 10507237

About methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 10507237) has the molecular formula C29H28N8O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 10507237
• Molecular Formula: C29H28N8O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.22
• IUPAC Name: methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C29H28N8O5/c1-42-28(41)21(7-4-14-37-26(39)19-5-2-3-6-20(19)27(37)40)34-25(38)17-11-8-16(9-12-17)10-13-18-15-32-24-22(33-18)23(30)35-29(31)36-24/h2-3,5-6,8-9,11-12,15,21H,4,7,10,13-14H2,1H3,(H,34,38)(H4,30,31,32,35,36)
• InChIKey: VKVMSPUFXGRQAP-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 196.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 10507237) is methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is COC(=O)C(CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(CCc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is VKVMSPUFXGRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O5/c1-42-28(41)21(7-4-14-37-26(39)19-5-2-3-6-20(19)27(37)40)34-25(38)17-11-8-16(9-12-17)10-13-18-15-32-24-22(33-18)23(30)35-29(31)36-24/h2-3,5-6,8-9,11-12,15,21H,4,7,10,13-14H2,1H3,(H,34,38)(H4,30,31,32,35,36).

What are the key properties of methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 568.59 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 10507237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).