5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C64H85N21O13 — CID 122674471

About 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 122674471) has the molecular formula C64H85N21O13 and a molecular weight of 1356.52 g/mol. Its IUPAC name is 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 122674471
• Molecular Formula: C64H85N21O13
• Molecular Weight: 1356.52 g/mol
• Exact Mass: 1355.66
• IUPAC Name: 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCN(CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCOCCOCCNC(=O)CCCN2C(=O)C=CC2=O)C(=O)O)cc1
• InChI: InChI=1S/C64H85N21O13/c1-82(38-42-36-72-57-53(74-42)55(65)78-63(67)80-57)44-15-11-40(12-16-44)59(91)76-46(61(93)94)19-21-49(87)69-25-5-3-7-28-84(31-33-98-35-34-97-32-27-71-48(86)10-9-30-85-51(89)23-24-52(85)90)29-8-4-6-26-70-50(88)22-20-47(62(95)96)77-60(92)41-13-17-45(18-14-41)83(2)39-43-37-73-58-54(75-43)56(66)79-64(68)81-58/h11-18,23-24,36-37,46-47H,3-10,19-22,25-35,38-39H2,1-2H3,(H,69,87)(H,70,88)(H,71,86)(H,76,91)(H,77,92)(H,93,94)(H,95,96)(H4,65,67,72,78,80)(H4,66,68,73,79,81)
• InChIKey: LIMOKWRUBABERW-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 492.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.52
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 122674471) is 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCN(CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCOCCOCCNC(=O)CCCN2C(=O)C=CC2=O)C(=O)O)cc1.

What is the InChIKey of 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is LIMOKWRUBABERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H85N21O13/c1-82(38-42-36-72-57-53(74-42)55(65)78-63(67)80-57)44-15-11-40(12-16-44)59(91)76-46(61(93)94)19-21-49(87)69-25-5-3-7-28-84(31-33-98-35-34-97-32-27-71-48(86)10-9-30-85-51(89)23-24-52(85)90)29-8-4-6-26-70-50(88)22-20-47(62(95)96)77-60(92)41-13-17-45(18-14-41)83(2)39-43-37-73-58-54(75-43)56(66)79-64(68)81-58/h11-18,23-24,36-37,46-47H,3-10,19-22,25-35,38-39H2,1-2H3,(H,69,87)(H,70,88)(H,71,86)(H,76,91)(H,77,92)(H,93,94)(H,95,96)(H4,65,67,72,78,80)(H4,66,68,73,79,81).

What are the key properties of 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1356.52 g/mol, XLogP of 1.11, 43 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122674471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).