5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C77H88F2N20O14 — CID 122674640

About 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 122674640) has the molecular formula C77H88F2N20O14 and a molecular weight of 1555.67 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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 122674640
• Molecular Formula: C77H88F2N20O14
• Molecular Weight: 1555.67 g/mol
• Exact Mass: 1554.68
• 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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1cc(C(=O)NCCOCCOCCN(CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)ccc1-c1c2cc(F)c(=O)cc-2oc2cc(O)c(F)cc12
• InChI: InChI=1S/C77H88F2N20O14/c1-43-34-46(14-19-51(43)64-52-35-54(78)58(100)37-60(52)113-61-38-59(101)55(79)36-53(61)64)71(104)86-26-30-111-32-33-112-31-29-99(27-8-4-6-24-84-62(102)22-20-56(74(107)108)91-72(105)44-10-15-49(16-11-44)97(2)41-47-39-87-69-65(89-47)67(80)93-76(82)95-69)28-9-5-7-25-85-63(103)23-21-57(75(109)110)92-73(106)45-12-17-50(18-13-45)98(3)42-48-40-88-70-66(90-48)68(81)94-77(83)96-70/h10-19,34-40,56-57,100H,4-9,20-33,41-42H2,1-3H3,(H,84,102)(H,85,103)(H,86,104)(H,91,105)(H,92,106)(H,107,108)(H,109,110)(H4,80,82,87,93,95)(H4,81,83,88,94,96)
• InChIKey: YVRYAYSXVFLRRS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 505.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 122674640) is 5-[5-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[2-[2-[2-[[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is Cc1cc(C(=O)NCCOCCOCCN(CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCCCCNC(=O)CCC(NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)ccc1-c1c2cc(F)c(=O)cc-2oc2cc(O)c(F)cc12.

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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is YVRYAYSXVFLRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H88F2N20O14/c1-43-34-46(14-19-51(43)64-52-35-54(78)58(100)37-60(52)113-61-38-59(101)55(79)36-53(61)64)71(104)86-26-30-111-32-33-112-31-29-99(27-8-4-6-24-84-62(102)22-20-56(74(107)108)91-72(105)44-10-15-49(16-11-44)97(2)41-47-39-87-69-65(89-47)67(80)93-76(82)95-69)28-9-5-7-25-85-63(103)23-21-57(75(109)110)92-73(106)45-12-17-50(18-13-45)98(3)42-48-40-88-70-66(90-48)68(81)94-77(83)96-70/h10-19,34-40,56-57,100H,4-9,20-33,41-42H2,1-3H3,(H,84,102)(H,85,103)(H,86,104)(H,91,105)(H,92,106)(H,107,108)(H,109,110)(H4,80,82,87,93,95)(H4,81,83,88,94,96).

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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1555.67 g/mol, XLogP of 5.89, 41 rotatable bonds, 12 hydrogen bond donors, and 27 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-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoyl]amino]ethoxy]ethoxy]ethyl]amino]pentylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).