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

C25H36N4O7 — CID 166629577

IUPACdiethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(N)cc1)C(C)C)C(=O)OCC
InChIInChI=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+/m1/s1
InChIKeyPJKAERNZLFNOIT-WKZIBFJNSA-N
MW504.58 g/mol
LogP0.93
Rot. Bonds14

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

diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (PubChem CID 166629577) has the molecular formula C25H36N4O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
PubChem CID166629577
Molecular FormulaC25H36N4O7
Molecular Weight504.58 g/mol
Exact Mass504.26
IUPAC Namediethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(N)cc1)C(C)C)C(=O)OCC
InChIInChI=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+/m1/s1
InChIKeyPJKAERNZLFNOIT-WKZIBFJNSA-N
XLogP0.93
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The IUPAC name of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate (CID 166629577) is diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(N)cc1)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
The InChIKey is PJKAERNZLFNOIT-WKZIBFJNSA-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+/m1/s1.
What are the key properties of diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate?
diethyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate has a molecular weight of 504.58 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 (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate is sourced from PubChem (CID 166629577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).