tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate

C27H33N9O5S — CID 142292369

About tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate

tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate (PubChem CID 142292369) has the molecular formula C27H33N9O5S and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate
• PubChem CID: 142292369
• Molecular Formula: C27H33N9O5S
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.23
• IUPAC Name: tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCSC2=O)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H33N9O5S/c1-27(2,3)41-24(39)18(9-10-19(37)36-11-12-42-26(36)40)32-23(38)15-5-7-17(8-6-15)35(4)14-16-13-30-22-20(31-16)21(28)33-25(29)34-22/h5-8,13,18H,9-12,14H2,1-4H3,(H,32,38)(H4,28,29,30,33,34)/t18-/m0/s1
• InChIKey: ZNYDATROTMTLSB-SFHVURJKSA-N
• XLogP: 2.14
• TPSA: 199.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate?

The IUPAC name of tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate (CID 142292369) is tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCSC2=O)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate?

The InChIKey is ZNYDATROTMTLSB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33N9O5S/c1-27(2,3)41-24(39)18(9-10-19(37)36-11-12-42-26(36)40)32-23(38)15-5-7-17(8-6-15)35(4)14-16-13-30-22-20(31-16)21(28)33-25(29)34-22/h5-8,13,18H,9-12,14H2,1-4H3,(H,32,38)(H4,28,29,30,33,34)/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate?

tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate has a molecular weight of 595.69 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-(2-oxo-1,3-thiazolidin-3-yl)pentanoate is sourced from PubChem (CID 142292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).