methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

C30H28N8O6 — CID 10603596

About methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate

methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (PubChem CID 10603596) has the molecular formula C30H28N8O6 and a molecular weight of 596.60 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• PubChem CID: 10603596
• Molecular Formula: C30H28N8O6
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.21
• IUPAC Name: methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
• SMILES: COC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2)cc1
• InChI: InChI=1S/C30H28N8O6/c1-44-29(43)23(7-4-12-38-27(41)20-5-2-3-6-21(20)28(38)42)34-26(40)18-8-10-19(11-9-18)37(16-39)15-17-13-22-24(31)35-30(32)36-25(22)33-14-17/h2-3,5-6,8-11,13-14,16,23H,4,7,12,15H2,1H3,(H,34,40)(H4,31,32,33,35,36)/t23-/m0/s1
• InChIKey: LWUAQCAKXATCGF-QHCPKHFHSA-N
• XLogP: 1.70
• TPSA: 203.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate (CID 10603596) is methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is COC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NC(=O)c1ccc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2)cc1.

What is the InChIKey of methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

The InChIKey is LWUAQCAKXATCGF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28N8O6/c1-44-29(43)23(7-4-12-38-27(41)20-5-2-3-6-21(20)28(38)42)34-26(40)18-8-10-19(11-9-18)37(16-39)15-17-13-22-24(31)35-30(32)36-25(22)33-14-17/h2-3,5-6,8-11,13-14,16,23H,4,7,12,15H2,1H3,(H,34,40)(H4,31,32,33,35,36)/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate?

methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate has a molecular weight of 596.60 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate is sourced from PubChem (CID 10603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).