(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C43H50N12O13 — CID 166910058

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 166910058) has the molecular formula C43H50N12O13 and a molecular weight of 942.94 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 166910058
• Molecular Formula: C43H50N12O13
• Molecular Weight: 942.94 g/mol
• Exact Mass: 942.36
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)O)cc1
• InChI: InChI=1S/C43H50N12O13/c1-54(22-25-21-48-37-35(49-25)36(44)52-43(45)53-37)26-7-5-24(6-8-26)38(59)50-28(42(63)64)9-11-31(56)46-13-15-65-17-19-67-20-18-66-16-14-47-33(58)23-68-30-4-2-3-27-34(30)41(62)55(40(27)61)29-10-12-32(57)51-39(29)60/h2-8,21,28-29H,9-20,22-23H2,1H3,(H,46,56)(H,47,58)(H,50,59)(H,63,64)(H,51,57,60)(H4,44,45,48,52,53)/t28-,29?/m0/s1
• InChIKey: FLMUIFIWHMPOBT-XLTVJXRZSA-N
• XLogP: -1.05
• TPSA: 351.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.94
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 166910058) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is FLMUIFIWHMPOBT-XLTVJXRZSA-N. The full InChI is InChI=1S/C43H50N12O13/c1-54(22-25-21-48-37-35(49-25)36(44)52-43(45)53-37)26-7-5-24(6-8-26)38(59)50-28(42(63)64)9-11-31(56)46-13-15-65-17-19-67-20-18-66-16-14-47-33(58)23-68-30-4-2-3-27-34(30)41(62)55(40(27)61)29-10-12-32(57)51-39(29)60/h2-8,21,28-29H,9-20,22-23H2,1H3,(H,46,56)(H,47,58)(H,50,59)(H,63,64)(H,51,57,60)(H4,44,45,48,52,53)/t28-,29?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 942.94 g/mol, XLogP of -1.05, 25 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166910058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).