5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide

C23H32N7O7PS — CID 24806145

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide (PubChem CID 24806145) has the molecular formula C23H32N7O7PS and a molecular weight of 581.59 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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide
• PubChem CID: 24806145
• Molecular Formula: C23H32N7O7PS
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.18
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide
• SMILES: CCOP(=O)(CCn1cc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H32N7O7PS/c1-2-36-38(35,37-18-9-7-17(8-10-18)30(33)34)12-11-29-14-16(27-28-29)13-24-21(31)6-4-3-5-20-22-19(15-39-20)25-23(32)26-22/h7-10,14,19-20,22H,2-6,11-13,15H2,1H3,(H,24,31)(H2,25,26,32)/t19-,20-,22-,38?/m0/s1
• InChIKey: YRFQIQYMOTUSPB-DVCAQMBNSA-N
• XLogP: 2.84
• TPSA: 179.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide (CID 24806145) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide is CCOP(=O)(CCn1cc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1)Oc1ccc([N+](=O)[O-])cc1.

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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide?

The InChIKey is YRFQIQYMOTUSPB-DVCAQMBNSA-N. The full InChI is InChI=1S/C23H32N7O7PS/c1-2-36-38(35,37-18-9-7-17(8-10-18)30(33)34)12-11-29-14-16(27-28-29)13-24-21(31)6-4-3-5-20-22-19(15-39-20)25-23(32)26-22/h7-10,14,19-20,22H,2-6,11-13,15H2,1H3,(H,24,31)(H2,25,26,32)/t19-,20-,22-,38?/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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide has a molecular weight of 581.59 g/mol, XLogP of 2.84, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide is sourced from PubChem (CID 24806145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).