4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid

C31H45N4O3S+ — CID 163196079

About 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid

4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid (PubChem CID 163196079) has the molecular formula C31H45N4O3S+ and a molecular weight of 553.79 g/mol. Its IUPAC name is 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid.

Molecular Properties

• Compound Name: 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid
• PubChem CID: 163196079
• Molecular Formula: C31H45N4O3S+
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.32
• IUPAC Name: 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid
• SMILES: CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1[N+](C)=Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)S
• InChI: InChI=1S/C31H44N4O3S/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/h12-18,22,25-26H,1-11H3,(H-,32,36,38,39)/p+1
• InChIKey: AUAGTVLGYPCJSG-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 74.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?

The IUPAC name of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid (CID 163196079) is 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid.

What is the SMILES notation for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?

The canonical SMILES for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid is CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1[N+](C)=Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)S.

What is the InChIKey of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?

The InChIKey is AUAGTVLGYPCJSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N4O3S/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/h12-18,22,25-26H,1-11H3,(H-,32,36,38,39)/p+1.

What are the key properties of 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid?

4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid has a molecular weight of 553.79 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,3-dimethyl-2-[(2,4,4,9-tetramethyl-3H-pyrido[3,4-b]indol-2-ium-3-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enethioic S-acid is sourced from PubChem (CID 163196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).