3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid

C42H61N7O8 — CID 175012936

About 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid

3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid (PubChem CID 175012936) has the molecular formula C42H61N7O8 and a molecular weight of 791.99 g/mol. Its IUPAC name is 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid
• PubChem CID: 175012936
• Molecular Formula: C42H61N7O8
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.46
• IUPAC Name: 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)NC(CCC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C42H61N7O8/c1-25(2)31(22-26(3)38(55)45-27(23-35(53)54)16-17-32(50)44-20-21-49-33(51)18-19-34(49)52)48(11)40(57)37(41(4,5)6)46-39(56)36(43-9)42(7,8)29-24-47(10)30-15-13-12-14-28(29)30/h12-15,18-19,22,24-25,27,31,36-37,43H,16-17,20-21,23H2,1-11H3,(H,44,50)(H,45,55)(H,46,56)(H,53,54)/b26-22+
• InChIKey: GBARLDOGKBAPDD-XTCLZLMSSA-N
• XLogP: 2.79
• TPSA: 199.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid?

The IUPAC name of 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid (CID 175012936) is 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid.

What is the SMILES notation for 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid?

The canonical SMILES for 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid is CNC(C(=O)NC(C(=O)N(C)C(/C=C(\C)C(=O)NC(CCC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12.

What is the InChIKey of 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid?

The InChIKey is GBARLDOGKBAPDD-XTCLZLMSSA-N. The full InChI is InChI=1S/C42H61N7O8/c1-25(2)31(22-26(3)38(55)45-27(23-35(53)54)16-17-32(50)44-20-21-49-33(51)18-19-34(49)52)48(11)40(57)37(41(4,5)6)46-39(56)36(43-9)42(7,8)29-24-47(10)30-15-13-12-14-28(29)30/h12-15,18-19,22,24-25,27,31,36-37,43H,16-17,20-21,23H2,1-11H3,(H,44,50)(H,45,55)(H,46,56)(H,53,54)/b26-22+.

What are the key properties of 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid?

3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid has a molecular weight of 791.99 g/mol, XLogP of 2.79, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]amino]-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 175012936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).