4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid

C29H34N6O4 — CID 86663597

About 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid

4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid (PubChem CID 86663597) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid
• PubChem CID: 86663597
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCCC(=O)O)Cc3ccccc3)c2cc1NC1CCCC1
• InChI: InChI=1S/C29H34N6O4/c1-19-16-23-24(17-22(19)30-21-10-5-6-11-21)35(27-26(31-23)28(38)33-29(39)32-27)15-14-34(13-7-12-25(36)37)18-20-8-3-2-4-9-20/h2-4,8-9,16-17,21,30H,5-7,10-15,18H2,1H3,(H,36,37)(H,33,38,39)
• InChIKey: NHFZPRWRGJOHIV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid?

The IUPAC name of 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid (CID 86663597) is 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid.

What is the SMILES notation for 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid?

The canonical SMILES for 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCCC(=O)O)Cc3ccccc3)c2cc1NC1CCCC1.

What is the InChIKey of 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid?

The InChIKey is NHFZPRWRGJOHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-19-16-23-24(17-22(19)30-21-10-5-6-11-21)35(27-26(31-23)28(38)33-29(39)32-27)15-14-34(13-7-12-25(36)37)18-20-8-3-2-4-9-20/h2-4,8-9,16-17,21,30H,5-7,10-15,18H2,1H3,(H,36,37)(H,33,38,39).

What are the key properties of 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid?

4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid has a molecular weight of 530.63 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl-[2-[8-(cyclopentylamino)-7-methyl-2,4-dioxobenzo[g]pteridin-10-yl]ethyl]amino]butanoic acid is sourced from PubChem (CID 86663597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).