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

C37H40N12O8 — CID 166910207

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

(4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid (PubChem CID 166910207) has the molecular formula C37H40N12O8 and a molecular weight of 780.80 g/mol. Its IUPAC name is (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid
• PubChem CID: 166910207
• Molecular Formula: C37H40N12O8
• Molecular Weight: 780.80 g/mol
• Exact Mass: 780.31
• IUPAC Name: (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC[C@H](CCC(=O)O)C(=O)NCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C37H40N12O8/c1-48(18-21-17-42-31-29(44-21)30(38)46-37(39)47-31)22-9-6-19(7-10-22)32(53)43-16-20(8-13-27(51)52)33(54)41-15-3-14-40-24-5-2-4-23-28(24)36(57)49(35(23)56)25-11-12-26(50)45-34(25)55/h2,4-7,9-10,17,20,25,40H,3,8,11-16,18H2,1H3,(H,41,54)(H,43,53)(H,51,52)(H,45,50,55)(H4,38,39,42,46,47)/t20-,25?/m0/s1
• InChIKey: GWKRUTDCLKRKCX-JINQPTGOSA-N
• XLogP: 0.45
• TPSA: 297.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.80
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	7
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 (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid (CID 166910207) is (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC[C@H](CCC(=O)O)C(=O)NCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is GWKRUTDCLKRKCX-JINQPTGOSA-N. The full InChI is InChI=1S/C37H40N12O8/c1-48(18-21-17-42-31-29(44-21)30(38)46-37(39)47-31)22-9-6-19(7-10-22)32(53)43-16-20(8-13-27(51)52)33(54)41-15-3-14-40-24-5-2-4-23-28(24)36(57)49(35(23)56)25-11-12-26(50)45-34(25)55/h2,4-7,9-10,17,20,25,40H,3,8,11-16,18H2,1H3,(H,41,54)(H,43,53)(H,51,52)(H,45,50,55)(H4,38,39,42,46,47)/t20-,25?/m0/s1.

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

(4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid has a molecular weight of 780.80 g/mol, XLogP of 0.45, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]-5-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166910207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).