2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C33H46N8O9 — CID 135502238

About 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135502238) has the molecular formula C33H46N8O9 and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135502238
• Molecular Formula: C33H46N8O9
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.34
• IUPAC Name: 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CCOC(=O)CCCCCN(/C=C(\C)CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C(C)=O
• InChI: InChI=1S/C33H46N8O9/c1-4-50-27(45)8-6-5-7-15-40(21(3)42)18-20(2)19-41-24(17-36-29-28(41)31(47)39-33(34)38-29)16-35-23-11-9-22(10-12-23)30(46)37-25(32(48)49)13-14-26(43)44/h9-12,18,24-25,35H,4-8,13-17,19H2,1-3H3,(H,37,46)(H,43,44)(H,48,49)(H4,34,36,38,39,47)/b20-18+
• InChIKey: JBJNDJFYRZKHMB-CZIZESTLSA-N
• XLogP: 1.99
• TPSA: 249.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	7
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 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 135502238) is 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CCOC(=O)CCCCCN(/C=C(\C)CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C(C)=O.

What is the InChIKey of 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is JBJNDJFYRZKHMB-CZIZESTLSA-N. The full InChI is InChI=1S/C33H46N8O9/c1-4-50-27(45)8-6-5-7-15-40(21(3)42)18-20(2)19-41-24(17-36-29-28(41)31(47)39-33(34)38-29)16-35-23-11-9-22(10-12-23)30(46)37-25(32(48)49)13-14-26(43)44/h9-12,18,24-25,35H,4-8,13-17,19H2,1-3H3,(H,37,46)(H,43,44)(H,48,49)(H4,34,36,38,39,47)/b20-18+.

What are the key properties of 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 698.78 g/mol, XLogP of 1.99, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-[(E)-3-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2-methylprop-2-enyl]-2-amino-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135502238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).