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4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid

C30H47N3O6 — CID 175009228

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
SMILESCCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C30H47N3O6/c1-12-39-28(38)19(4)17-22(18(2)3)33(11)26(35)24(29(5,6)7)32-25(34)23(31-10)30(8,9)21-15-13-20(14-16-21)27(36)37/h13-18,22-24,31H,12H2,1-11H3,(H,32,34)(H,36,37)
InChIKeyICDFYLQHSQSQKN-UHFFFAOYSA-N
MW545.72 g/mol
LogP3.77
Rot. Bonds12

About 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid

4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid (PubChem CID 175009228) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
PubChem CID175009228
Molecular FormulaC30H47N3O6
Molecular Weight545.72 g/mol
Exact Mass545.35
IUPAC Name4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
SMILESCCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C30H47N3O6/c1-12-39-28(38)19(4)17-22(18(2)3)33(11)26(35)24(29(5,6)7)32-25(34)23(31-10)30(8,9)21-15-13-20(14-16-21)27(36)37/h13-18,22-24,31H,12H2,1-11H3,(H,32,34)(H,36,37)
InChIKeyICDFYLQHSQSQKN-UHFFFAOYSA-N
XLogP3.77
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid (CID 175009228) is 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid is CCOC(=O)C(C)=CC(C(C)C)N(C)C(=O)C(NC(=O)C(NC)C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid?
The InChIKey is ICDFYLQHSQSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-12-39-28(38)19(4)17-22(18(2)3)33(11)26(35)24(29(5,6)7)32-25(34)23(31-10)30(8,9)21-15-13-20(14-16-21)27(36)37/h13-18,22-24,31H,12H2,1-11H3,(H,32,34)(H,36,37).
What are the key properties of 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid?
4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid has a molecular weight of 545.72 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 175009228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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