diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate

C25H36N4O7 — CID 163263435

About diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate

diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 163263435) has the molecular formula C25H36N4O7 and a molecular weight of 505.59 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
• PubChem CID: 163263435
• Molecular Formula: C25H36N4O7
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.26
• IUPAC Name: diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
• SMILES: [2H]N(C(=O)CNC(=O)/C=C/c1ccc(N)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C
• InChI: InChI=1S/C25H36N4O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15,26H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/b13-9+/t19-,23-/m0/s1/i/hD
• InChIKey: PJKAERNZLFNOIT-AANBCYCNSA-N
• XLogP: 0.93
• TPSA: 165.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate (CID 163263435) is diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate is [2H]N(C(=O)CNC(=O)/C=C/c1ccc(N)cc1)[C@H](C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(C)C.

What is the InChIKey of diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?

The InChIKey is PJKAERNZLFNOIT-AANBCYCNSA-N. The full InChI is InChI=1S/C25H36N4O7/c1-5-35-22(32)14-12-19(25(34)36-6-2)28-24(33)23(16(3)4)29-21(31)15-27-20(30)13-9-17-7-10-18(26)11-8-17/h7-11,13,16,19,23H,5-6,12,14-15,26H2,1-4H3,(H,27,30)(H,28,33)(H,29,31)/b13-9+/t19-,23-/m0/s1/i/hD.

What are the key properties of diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate?

diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 505.59 g/mol, XLogP of 0.93, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]-deuterioamino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 163263435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).