2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C31H44N8O9 — CID 135416909

About 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135416909) has the molecular formula C31H44N8O9 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135416909
• Molecular Formula: C31H44N8O9
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.32
• IUPAC Name: 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C31H44N8O9/c1-2-48-24(42)9-7-5-3-4-6-8-16-33-31(47)39-21(18-35-26-25(39)28(44)38-30(32)37-26)17-34-20-12-10-19(11-13-20)27(43)36-22(29(45)46)14-15-23(40)41/h10-13,21-22,34H,2-9,14-18H2,1H3,(H,33,47)(H,36,43)(H,40,41)(H,45,46)(H4,32,35,37,38,44)
• InChIKey: IIBVPPWKNMGHFQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 258.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 135416909) is 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CCOC(=O)CCCCCCCCNC(=O)N1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is IIBVPPWKNMGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O9/c1-2-48-24(42)9-7-5-3-4-6-8-16-33-31(47)39-21(18-35-26-25(39)28(44)38-30(32)37-26)17-34-20-12-10-19(11-13-20)27(43)36-22(29(45)46)14-15-23(40)41/h10-13,21-22,34H,2-9,14-18H2,1H3,(H,33,47)(H,36,43)(H,40,41)(H,45,46)(H4,32,35,37,38,44).

What are the key properties of 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 672.74 g/mol, XLogP of 2.12, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-amino-5-[(9-ethoxy-9-oxononyl)carbamoyl]-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135416909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).