2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid

C42H56N10O9 — CID 143734495

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 143734495) has the molecular formula C42H56N10O9 and a molecular weight of 844.97 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid
• PubChem CID: 143734495
• Molecular Formula: C42H56N10O9
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.42
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid
• SMILES: CCC(C)(CCOC(C)(C)CCNC(=O)c1ccccc1)OCCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C42H56N10O9/c1-5-42(4,19-24-60-41(2,3)18-20-46-36(55)27-9-7-6-8-10-27)61-23-17-33(54)45-22-21-44-32(53)16-15-31(39(58)59)50-37(56)28-11-13-29(14-12-28)47-25-30-26-48-35-34(49-30)38(57)52-40(43)51-35/h6-14,26,31,47H,5,15-25H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)(H,50,56)(H,58,59)(H3,43,48,51,52,57)
• InChIKey: GDFZQOFKBNHOJJ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 281.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid (CID 143734495) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid is CCC(C)(CCOC(C)(C)CCNC(=O)c1ccccc1)OCCC(=O)NCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid?

The InChIKey is GDFZQOFKBNHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N10O9/c1-5-42(4,19-24-60-41(2,3)18-20-46-36(55)27-9-7-6-8-10-27)61-23-17-33(54)45-22-21-44-32(53)16-15-31(39(58)59)50-37(56)28-11-13-29(14-12-28)47-25-30-26-48-35-34(49-30)38(57)52-40(43)51-35/h6-14,26,31,47H,5,15-25H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)(H,50,56)(H,58,59)(H3,43,48,51,52,57).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 844.97 g/mol, XLogP of 2.68, 25 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[1-(4-benzamido-2-methylbutan-2-yl)oxy-3-methylpentan-3-yl]oxypropanoylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 143734495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).