2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C52H80N10O10 — CID 137161235

About 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 137161235) has the molecular formula C52H80N10O10 and a molecular weight of 1005.27 g/mol. Its IUPAC name is 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• PubChem CID: 137161235
• Molecular Formula: C52H80N10O10
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.61
• IUPAC Name: 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• SMILES: C=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCCCCCCC=CCCCCCCCC)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C52H80N10O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-54-45(64)27-28-46(65)56-31-20-33-71-35-37-72-36-34-70-32-19-30-55-44(63)26-25-43(51(68)69)60-49(66)40-21-23-41(24-22-40)57-38-42-39-58-48-47(59-42)50(67)62-52(53-2)61-48/h10-11,21-24,39,43,57H,2-9,12-20,25-38H2,1H3,(H,54,64)(H,55,63)(H,56,65)(H,60,66)(H,68,69)(H,58,61,62,67)
• InChIKey: CXLVMTYVQJVPFC-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 277.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 137161235) is 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is C=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCCCCCCC=CCCCCCCCC)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The InChIKey is CXLVMTYVQJVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80N10O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-54-45(64)27-28-46(65)56-31-20-33-71-35-37-72-36-34-70-32-19-30-55-44(63)26-25-43(51(68)69)60-49(66)40-21-23-41(24-22-40)57-38-42-39-58-48-47(59-42)50(67)62-52(53-2)61-48/h10-11,21-24,39,43,57H,2-9,12-20,25-38H2,1H3,(H,54,64)(H,55,63)(H,56,65)(H,60,66)(H,68,69)(H,58,61,62,67).

What are the key properties of 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 1005.27 g/mol, XLogP of 6.62, 43 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(methylideneamino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]-5-[3-[2-[2-[3-[[4-(octadec-9-enylamino)-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 137161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).