(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C37H38N4O4S — CID 54582626

About (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54582626) has the molecular formula C37H38N4O4S and a molecular weight of 634.80 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 54582626
• Molecular Formula: C37H38N4O4S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.26
• IUPAC Name: (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1nc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)NC(C)(C)C(=O)Nc5ccc(/C=C/C(=O)O)cc5)cc4n3C)ccc2s1
• InChI: InChI=1S/C37H38N4O4S/c1-22-38-29-20-25(14-18-31(29)46-22)34-33(24-8-6-5-7-9-24)28-17-13-26(21-30(28)41(34)4)35(44)40-37(2,3)36(45)39-27-15-10-23(11-16-27)12-19-32(42)43/h10-21,24H,5-9H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/b19-12+
• InChIKey: OAGHEEGLKHBJOO-XDHOZWIPSA-N
• XLogP: 8.06
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54582626) is (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cc1nc2cc(-c3c(C4CCCCC4)c4ccc(C(=O)NC(C)(C)C(=O)Nc5ccc(/C=C/C(=O)O)cc5)cc4n3C)ccc2s1.

What is the InChIKey of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is OAGHEEGLKHBJOO-XDHOZWIPSA-N. The full InChI is InChI=1S/C37H38N4O4S/c1-22-38-29-20-25(14-18-31(29)46-22)34-33(24-8-6-5-7-9-24)28-17-13-26(21-30(28)41(34)4)35(44)40-37(2,3)36(45)39-27-15-10-23(11-16-27)12-19-32(42)43/h10-21,24H,5-9H2,1-4H3,(H,39,45)(H,40,44)(H,42,43)/b19-12+.

What are the key properties of (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 634.80 g/mol, XLogP of 8.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[[3-cyclohexyl-1-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54582626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).