diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate

C29H35N7O7 — CID 10817269

About diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate (PubChem CID 10817269) has the molecular formula C29H35N7O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate
• PubChem CID: 10817269
• Molecular Formula: C29H35N7O7
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.26
• IUPAC Name: diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC
• InChI: InChI=1S/C29H35N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H4,30,31,34,35)/t22-/m0/s1
• InChIKey: QHQRTRHLFGXTBK-QFIPXVFZSA-N
• XLogP: 3.40
• TPSA: 214.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate (CID 10817269) is diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate?

The InChIKey is QHQRTRHLFGXTBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N7O7/c1-4-20-25(26(30)35-29(31)34-20)19-11-12-21(23(15-19)36(40)41)32-16-17-7-9-18(10-8-17)27(38)33-22(28(39)43-6-3)13-14-24(37)42-5-2/h7-12,15,22,32H,4-6,13-14,16H2,1-3H3,(H,33,38)(H4,30,31,34,35)/t22-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate has a molecular weight of 593.64 g/mol, XLogP of 3.40, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 10817269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).