[[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate

C30H37N5O8S2 — CID 141332788

About [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate

[[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate (PubChem CID 141332788) has the molecular formula C30H37N5O8S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate.

Molecular Properties

• Compound Name: [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate
• PubChem CID: 141332788
• Molecular Formula: C30H37N5O8S2
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.21
• IUPAC Name: [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate
• SMILES: CCOC(=O)Nc1cc2ccc(S(=O)(=O)ON(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2[nH]1
• InChI: InChI=1S/C30H37N5O8S2/c1-4-41-30(38)34-28-13-22-10-11-24(14-25(22)32-28)45(39,40)43-35(16-20(2)3)17-27(36)26(12-21-8-6-5-7-9-21)33-29(37)42-18-23-15-31-19-44-23/h5-11,13-15,19-20,26-27,32,36H,4,12,16-18H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: HVXRUUCZTJAZRG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 172.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate?

The IUPAC name of [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate (CID 141332788) is [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate.

What is the SMILES notation for [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate?

The canonical SMILES for [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate is CCOC(=O)Nc1cc2ccc(S(=O)(=O)ON(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2[nH]1.

What is the InChIKey of [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate?

The InChIKey is HVXRUUCZTJAZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8S2/c1-4-41-30(38)34-28-13-22-10-11-24(14-25(22)32-28)45(39,40)43-35(16-20(2)3)17-27(36)26(12-21-8-6-5-7-9-21)33-29(37)42-18-23-15-31-19-44-23/h5-11,13-15,19-20,26-27,32,36H,4,12,16-18H2,1-3H3,(H,33,37)(H,34,38).

What are the key properties of [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate?

[[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate has a molecular weight of 659.79 g/mol, XLogP of 4.67, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]-(2-methylpropyl)amino] 2-(ethoxycarbonylamino)-1H-indole-6-sulfonate is sourced from PubChem (CID 141332788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).