(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid

C36H51N9O8 — CID 10818772

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid (PubChem CID 10818772) has the molecular formula C36H51N9O8 and a molecular weight of 737.86 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
• PubChem CID: 10818772
• Molecular Formula: C36H51N9O8
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.39
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCC(NC(=O)COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)OCC
• InChI: InChI=1S/C36H51N9O8/c1-4-6-7-8-9-10-11-12-13-27(35(51)52-5-2)41-28(46)22-53-29(47)19-18-26(34(49)50)42-33(48)23-14-16-25(17-15-23)45(3)21-24-20-39-32-30(40-24)31(37)43-36(38)44-32/h14-17,20,26-27H,4-13,18-19,21-22H2,1-3H3,(H,41,46)(H,42,48)(H,49,50)(H4,37,38,39,43,44)/t26-,27?/m0/s1
• InChIKey: IULYSKOHKAMJIK-QBHOUYDASA-N
• XLogP: 3.31
• TPSA: 254.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid (CID 10818772) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid is CCCCCCCCCCC(NC(=O)COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)OCC.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid?

The InChIKey is IULYSKOHKAMJIK-QBHOUYDASA-N. The full InChI is InChI=1S/C36H51N9O8/c1-4-6-7-8-9-10-11-12-13-27(35(51)52-5-2)41-28(46)22-53-29(47)19-18-26(34(49)50)42-33(48)23-14-16-25(17-15-23)45(3)21-24-20-39-32-30(40-24)31(37)43-36(38)44-32/h14-17,20,26-27H,4-13,18-19,21-22H2,1-3H3,(H,41,46)(H,42,48)(H,49,50)(H4,37,38,39,43,44)/t26-,27?/m0/s1.

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

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid has a molecular weight of 737.86 g/mol, XLogP of 3.31, 23 rotatable bonds, 5 hydrogen bond donors, and 14 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-[(1-ethoxy-1-oxododecan-2-yl)amino]-2-oxoethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 10818772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).