(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C36H44F2N12O11 — CID 76900251

About (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 76900251) has the molecular formula C36H44F2N12O11 and a molecular weight of 858.82 g/mol. Its IUPAC name is (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 76900251
• Molecular Formula: C36H44F2N12O11
• Molecular Weight: 858.82 g/mol
• Exact Mass: 858.32
• IUPAC Name: (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)C(=O)O)cc1
• InChI: InChI=1S/C36H44F2N12O11/c1-49(17-20-16-42-30-27(43-20)29(39)47-34(40)48-30)21-4-2-19(3-5-21)31(55)44-22(32(56)57)6-7-25(52)41-10-13-60-15-14-59-12-9-26(53)45-24-8-11-50(35(58)46-24)33-36(37,38)28(54)23(18-51)61-33/h2-5,8,11,16,22-23,28,33,51,54H,6-7,9-10,12-15,17-18H2,1H3,(H,41,52)(H,44,55)(H,56,57)(H,45,46,53,58)(H4,39,40,42,47,48)/t22-,23-,28-,33-/m1/s1
• InChIKey: QWCNNWMOVOEHAD-ZBMWYNSTSA-N
• XLogP: -1.20
• TPSA: 334.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.82
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 76900251) is (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCOCCOCCC(=O)Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c(=O)n2)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is QWCNNWMOVOEHAD-ZBMWYNSTSA-N. The full InChI is InChI=1S/C36H44F2N12O11/c1-49(17-20-16-42-30-27(43-20)29(39)47-34(40)48-30)21-4-2-19(3-5-21)31(55)44-22(32(56)57)6-7-25(52)41-10-13-60-15-14-59-12-9-26(53)45-24-8-11-50(35(58)46-24)33-36(37,38)28(54)23(18-51)61-33/h2-5,8,11,16,22-23,28,33,51,54H,6-7,9-10,12-15,17-18H2,1H3,(H,41,52)(H,44,55)(H,56,57)(H,45,46,53,58)(H4,39,40,42,47,48)/t22-,23-,28-,33-/m1/s1.

What are the key properties of (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 858.82 g/mol, XLogP of -1.20, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 76900251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).