5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide

C28H41N5O8S — CID 141034003

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide (PubChem CID 141034003) has the molecular formula C28H41N5O8S and a molecular weight of 607.73 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide
• PubChem CID: 141034003
• Molecular Formula: C28H41N5O8S
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.27
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide
• SMILES: COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C28H41N5O8S/c1-18(34)19-15-22(40-2)23(16-21(19)33(38)39)41-14-8-11-26(36)30-13-7-3-6-12-29-25(35)10-5-4-9-24-27-20(17-42-24)31-28(37)32-27/h15-16,20,24,27H,3-14,17H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,37)/t20-,24-,27-/m0/s1
• InChIKey: KTPSEKYCSIIBKS-PPNCUWOSSA-N
• XLogP: 3.09
• TPSA: 178.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide (CID 141034003) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide is COc1cc(C(C)=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide?

The InChIKey is KTPSEKYCSIIBKS-PPNCUWOSSA-N. The full InChI is InChI=1S/C28H41N5O8S/c1-18(34)19-15-22(40-2)23(16-21(19)33(38)39)41-14-8-11-26(36)30-13-7-3-6-12-29-25(35)10-5-4-9-24-27-20(17-42-24)31-28(37)32-27/h15-16,20,24,27H,3-14,17H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,37)/t20-,24-,27-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide has a molecular weight of 607.73 g/mol, XLogP of 3.09, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide is sourced from PubChem (CID 141034003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).