(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid

C39H45N13O8 — CID 166910067

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid (PubChem CID 166910067) has the molecular formula C39H45N13O8 and a molecular weight of 823.87 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid
• PubChem CID: 166910067
• Molecular Formula: C39H45N13O8
• Molecular Weight: 823.87 g/mol
• Exact Mass: 823.35
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCCCNC(=O)CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C(=O)O)cc1
• InChI: InChI=1S/C39H45N13O8/c1-51(19-22-17-45-34-32(46-22)33(40)49-39(41)50-34)23-9-7-21(8-10-23)35(56)47-27(38(59)60)11-13-29(53)42-15-2-3-16-43-31(55)18-44-26-6-4-5-24-25(26)20-52(37(24)58)28-12-14-30(54)48-36(28)57/h4-10,17,27-28,44H,2-3,11-16,18-20H2,1H3,(H,42,53)(H,43,55)(H,47,56)(H,59,60)(H,48,54,57)(H4,40,41,45,49,50)/t27-,28?/m0/s1
• InChIKey: VORHOOSDDIKRQH-MBMZGMDYSA-N
• XLogP: 0.07
• TPSA: 309.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.87
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid (CID 166910067) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCCCNC(=O)CNc2cccc3c2CN(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-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid?

The InChIKey is VORHOOSDDIKRQH-MBMZGMDYSA-N. The full InChI is InChI=1S/C39H45N13O8/c1-51(19-22-17-45-34-32(46-22)33(40)49-39(41)50-34)23-9-7-21(8-10-23)35(56)47-27(38(59)60)11-13-29(53)42-15-2-3-16-43-31(55)18-44-26-6-4-5-24-25(26)20-52(37(24)58)28-12-14-30(54)48-36(28)57/h4-10,17,27-28,44H,2-3,11-16,18-20H2,1H3,(H,42,53)(H,43,55)(H,47,56)(H,59,60)(H,48,54,57)(H4,40,41,45,49,50)/t27-,28?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid has a molecular weight of 823.87 g/mol, XLogP of 0.07, 18 rotatable bonds, 8 hydrogen bond donors, and 15 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-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).