2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C27H45N3O11S — CID 140551178

About 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 140551178) has the molecular formula C27H45N3O11S and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 140551178
• Molecular Formula: C27H45N3O11S
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.28
• IUPAC Name: 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)NC1(C)C(C)(C(O)C(O)CO)OC(COC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)(C(=O)O)C(C)(C)C1(C)O
• InChI: InChI=1S/C27H45N3O11S/c1-14(32)30-25(5)24(4,20(35)16(33)11-31)41-27(21(36)37,23(2,3)26(25,6)39)13-40-18(34)10-8-7-9-17-19-15(12-42-17)28-22(38)29-19/h15-17,19-20,31,33,35,39H,7-13H2,1-6H3,(H,30,32)(H,36,37)(H2,28,29,38)/t15-,16?,17?,19-,20?,24?,25?,26?,27?/m0/s1
• InChIKey: MPYBWUHAFWFIEW-KEQYMQQZSA-N
• XLogP: -0.75
• TPSA: 223.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 140551178) is 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1(C)C(C)(C(O)C(O)CO)OC(COC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)(C(=O)O)C(C)(C)C1(C)O.

What is the InChIKey of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is MPYBWUHAFWFIEW-KEQYMQQZSA-N. The full InChI is InChI=1S/C27H45N3O11S/c1-14(32)30-25(5)24(4,20(35)16(33)11-31)41-27(21(36)37,23(2,3)26(25,6)39)13-40-18(34)10-8-7-9-17-19-15(12-42-17)28-22(38)29-19/h15-17,19-20,31,33,35,39H,7-13H2,1-6H3,(H,30,32)(H,36,37)(H2,28,29,38)/t15-,16?,17?,19-,20?,24?,25?,26?,27?/m0/s1.

What are the key properties of 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 619.73 g/mol, XLogP of -0.75, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 140551178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).