(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid

C33H46N8O6 — CID 167547137

About (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid

(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid (PubChem CID 167547137) has the molecular formula C33H46N8O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid
• PubChem CID: 167547137
• Molecular Formula: C33H46N8O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.35
• IUPAC Name: (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C33H46N8O6/c1-32(2,3)20(10-15-25(43)44)16-23(42)13-14-24(30(46)47-33(4,5)6)38-29(45)19-8-11-22(12-9-19)41(7)18-21-17-36-28-26(37-21)27(34)39-31(35)40-28/h8-9,11-12,17,20,24H,10,13-16,18H2,1-7H3,(H,38,45)(H,43,44)(H4,34,35,36,39,40)/t20-,24+/m1/s1
• InChIKey: KDSBAQZRCCRVDE-YKSBVNFPSA-N
• XLogP: 3.93
• TPSA: 216.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid?

The IUPAC name of (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid (CID 167547137) is (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid.

What is the SMILES notation for (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid?

The canonical SMILES for (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid?

The InChIKey is KDSBAQZRCCRVDE-YKSBVNFPSA-N. The full InChI is InChI=1S/C33H46N8O6/c1-32(2,3)20(10-15-25(43)44)16-23(42)13-14-24(30(46)47-33(4,5)6)38-29(45)19-8-11-22(12-9-19)41(7)18-21-17-36-28-26(37-21)27(34)39-31(35)40-28/h8-9,11-12,17,20,24H,10,13-16,18H2,1-7H3,(H,38,45)(H,43,44)(H4,34,35,36,39,40)/t20-,24+/m1/s1.

What are the key properties of (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid?

(4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid has a molecular weight of 650.78 g/mol, XLogP of 3.93, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9S)-4-tert-butyl-9-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-10-[(2-methylpropan-2-yl)oxy]-6,10-dioxodecanoic acid is sourced from PubChem (CID 167547137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).