diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate

C31H42N6O8 — CID 135474508

About diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate (PubChem CID 135474508) has the molecular formula C31H42N6O8 and a molecular weight of 626.71 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
• PubChem CID: 135474508
• Molecular Formula: C31H42N6O8
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.31
• IUPAC Name: diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C=O)CCC2CNc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3C2)cc1)C(=O)OCC
• InChI: InChI=1S/C31H42N6O8/c1-6-44-24(39)13-12-23(28(42)45-7-2)33-26(40)20-8-10-21(11-9-20)37(18-38)15-14-19-16-22-25(32-17-19)34-30(35-27(22)41)36-29(43)31(3,4)5/h8-11,18-19,23H,6-7,12-17H2,1-5H3,(H,33,40)(H3,32,34,35,36,41,43)/t19?,23-/m0/s1
• InChIKey: GKCWDZKQBXEHIF-BVHINDKJSA-N
• XLogP: 2.40
• TPSA: 188.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate (CID 135474508) is diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C=O)CCC2CNc3nc(NC(=O)C(C)(C)C)[nH]c(=O)c3C2)cc1)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate?

The InChIKey is GKCWDZKQBXEHIF-BVHINDKJSA-N. The full InChI is InChI=1S/C31H42N6O8/c1-6-44-24(39)13-12-23(28(42)45-7-2)33-26(40)20-8-10-21(11-9-20)37(18-38)15-14-19-16-22-25(32-17-19)34-30(35-27(22)41)36-29(43)31(3,4)5/h8-11,18-19,23H,6-7,12-17H2,1-5H3,(H,33,40)(H3,32,34,35,36,41,43)/t19?,23-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate has a molecular weight of 626.71 g/mol, XLogP of 2.40, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-[2-[2-(2,2-dimethylpropanoylamino)-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl-formylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 135474508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).