(E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid

C27H40N4O4 — CID 143023486

About (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid

(E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid (PubChem CID 143023486) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid
• PubChem CID: 143023486
• Molecular Formula: C27H40N4O4
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.30
• IUPAC Name: (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)CC/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1cn(C)c2ccccc12
• InChI: InChI=1S/C27H40N4O4/c1-17(2)22(25(33)30(7)15-11-12-18(3)26(34)35)29-24(32)23(28-6)27(4,5)20-16-31(8)21-14-10-9-13-19(20)21/h9-10,12-14,16-17,22-23,28H,11,15H2,1-8H3,(H,29,32)(H,34,35)/b18-12+
• InChIKey: LCGSBRZJPGUFAK-LDADJPATSA-N
• XLogP: 3.06
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid?

The IUPAC name of (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid (CID 143023486) is (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid.

What is the SMILES notation for (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid?

The canonical SMILES for (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid is CNC(C(=O)NC(C(=O)N(C)CC/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1cn(C)c2ccccc12.

What is the InChIKey of (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid?

The InChIKey is LCGSBRZJPGUFAK-LDADJPATSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-17(2)22(25(33)30(7)15-11-12-18(3)26(34)35)29-24(32)23(28-6)27(4,5)20-16-31(8)21-14-10-9-13-19(20)21/h9-10,12-14,16-17,22-23,28H,11,15H2,1-8H3,(H,29,32)(H,34,35)/b18-12+.

What are the key properties of (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid?

(E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid has a molecular weight of 484.64 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid is sourced from PubChem (CID 143023486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).