4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid

C28H46N4O8 — CID 166830086

About 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid

4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid (PubChem CID 166830086) has the molecular formula C28H46N4O8 and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid
• PubChem CID: 166830086
• Molecular Formula: C28H46N4O8
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.33
• IUPAC Name: 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid
• SMILES: CCC(C)C(C(CC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H46N4O8/c1-8-19(4)27(20(40-7)16-25(37)38)31(6)24(36)17-29-28(39)26(18(2)3)30(5)21(33)12-10-9-11-15-32-22(34)13-14-23(32)35/h13-14,18-20,26-27H,8-12,15-17H2,1-7H3,(H,29,39)(H,37,38)
• InChIKey: JMTAOIGWIDUZDE-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 153.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid?

The IUPAC name of 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid (CID 166830086) is 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid.

What is the SMILES notation for 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid?

The canonical SMILES for 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid is CCC(C)C(C(CC(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid?

The InChIKey is JMTAOIGWIDUZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O8/c1-8-19(4)27(20(40-7)16-25(37)38)31(6)24(36)17-29-28(39)26(18(2)3)30(5)21(33)12-10-9-11-15-32-22(34)13-14-23(32)35/h13-14,18-20,26-27H,8-12,15-17H2,1-7H3,(H,29,39)(H,37,38).

What are the key properties of 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid?

4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid has a molecular weight of 566.70 g/mol, XLogP of 1.43, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoic acid is sourced from PubChem (CID 166830086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).