4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C31H46N4O4 — CID 76579843

About 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 76579843) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 76579843
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H46N4O4/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39)
• InChIKey: DTDKDYCVVOKSAV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 76579843) is 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)O.

What is the InChIKey of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is DTDKDYCVVOKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-18(2)22(16-19(3)29(38)39)35(11)28(37)25(30(4,5)6)32-27(36)26-31(7,8)24-20-14-12-13-15-21(20)34(10)23(24)17-33(26)9/h12-16,18,22,25-26H,17H2,1-11H3,(H,32,36)(H,38,39).

What are the key properties of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 538.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-1,3-dihydropyrido[3,4-b]indole-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 76579843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).