2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

C30H44N4O8 — CID 154937975

IUPAC2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(C=O)cc1
InChIInChI=1S/C30H44N4O8/c1-18(25(38)32-21(28(41)42)13-14-22(36)37)15-16-34(8)27(40)24(29(2,3)4)33-26(39)23(31-7)30(5,6)20-11-9-19(17-35)10-12-20/h9-12,15,17,21,23-24,31H,13-14,16H2,1-8H3,(H,32,38)(H,33,39)(H,36,37)(H,41,42)/b18-15+
InChIKeyCVDXZUAIAWGMHK-OBGWFSINSA-N
MW588.70 g/mol
LogP1.73
Rot. Bonds15

About 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid

2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (PubChem CID 154937975) has the molecular formula C30H44N4O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
PubChem CID154937975
Molecular FormulaC30H44N4O8
Molecular Weight588.70 g/mol
Exact Mass588.32
IUPAC Name2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid
SMILESCNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(C=O)cc1
InChIInChI=1S/C30H44N4O8/c1-18(25(38)32-21(28(41)42)13-14-22(36)37)15-16-34(8)27(40)24(29(2,3)4)33-26(39)23(31-7)30(5,6)20-11-9-19(17-35)10-12-20/h9-12,15,17,21,23-24,31H,13-14,16H2,1-8H3,(H,32,38)(H,33,39)(H,36,37)(H,41,42)/b18-15+
InChIKeyCVDXZUAIAWGMHK-OBGWFSINSA-N
XLogP1.73
TPSA182.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid (CID 154937975) is 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CCC(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccc(C=O)cc1.
What is the InChIKey of 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?
The InChIKey is CVDXZUAIAWGMHK-OBGWFSINSA-N. The full InChI is InChI=1S/C30H44N4O8/c1-18(25(38)32-21(28(41)42)13-14-22(36)37)15-16-34(8)27(40)24(29(2,3)4)33-26(39)23(31-7)30(5,6)20-11-9-19(17-35)10-12-20/h9-12,15,17,21,23-24,31H,13-14,16H2,1-8H3,(H,32,38)(H,33,39)(H,36,37)(H,41,42)/b18-15+.
What are the key properties of 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid?
2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid has a molecular weight of 588.70 g/mol, XLogP of 1.73, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-[[2-[[3-(4-formylphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 154937975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).