4-[(3S)-4-[[(2S)-1-[[(3S)-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 175011819

About 4-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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 175011819) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is 4-[(3S)-4-[[(2S)-1-[[(3S)-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 Name: 4-[(3S)-4-[[(2S)-1-[[(3S)-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: 175011819
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: 4-[(3S)-4-[[(2S)-1-[[(3S)-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
• SMILES: CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)C
• InChI: 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)/t22-,23-,24-/m1/s1
• InChIKey: ICDFYLQHSQSQKN-WXFUMESZSA-N
• XLogP: 3.77
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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 175011819) is 4-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)C.

What is the InChIKey of 4-[(3S)-4-[[(2S)-1-[[(3S)-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-WXFUMESZSA-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)/t22-,23-,24-/m1/s1.

What are the key properties of 4-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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-[(3S)-4-[[(2S)-1-[[(3S)-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 175011819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).