2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid

C48H76N10O7 — CID 10677192

About 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid

2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid (PubChem CID 10677192) has the molecular formula C48H76N10O7 and a molecular weight of 905.20 g/mol. Its IUPAC name is 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
• PubChem CID: 10677192
• Molecular Formula: C48H76N10O7
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.59
• IUPAC Name: 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid
• SMILES: CCCCCCCCCCCCC(NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(CCCCCCCCCCCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C48H76N10O7/c1-4-6-8-10-12-14-16-18-20-22-24-38(46(62)63)53-40(59)31-30-37(45(61)55-39(47(64)65)25-23-21-19-17-15-13-11-9-7-5-2)54-44(60)34-26-28-36(29-27-34)58(3)33-35-32-51-43-41(52-35)42(49)56-48(50)57-43/h26-29,32,37-39H,4-25,30-31,33H2,1-3H3,(H,53,59)(H,54,60)(H,55,61)(H,62,63)(H,64,65)(H4,49,50,51,56,57)
• InChIKey: XHZZVXQPZSLYKC-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 268.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	7.86
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-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid?

The IUPAC name of 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid (CID 10677192) is 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid.

What is the SMILES notation for 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid?

The canonical SMILES for 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid is CCCCCCCCCCCCC(NC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)NC(CCCCCCCCCCCC)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid?

The InChIKey is XHZZVXQPZSLYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N10O7/c1-4-6-8-10-12-14-16-18-20-22-24-38(46(62)63)53-40(59)31-30-37(45(61)55-39(47(64)65)25-23-21-19-17-15-13-11-9-7-5-2)54-44(60)34-26-28-36(29-27-34)58(3)33-35-32-51-43-41(52-35)42(49)56-48(50)57-43/h26-29,32,37-39H,4-25,30-31,33H2,1-3H3,(H,53,59)(H,54,60)(H,55,61)(H,62,63)(H,64,65)(H4,49,50,51,56,57).

What are the key properties of 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid?

2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid has a molecular weight of 905.20 g/mol, XLogP of 7.86, 35 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-carboxytridecylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoyl]amino]tetradecanoic acid is sourced from PubChem (CID 10677192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).