N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C24H29N4O7PS — CID 101099607

About N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 101099607) has the molecular formula C24H29N4O7PS and a molecular weight of 548.56 g/mol. Its IUPAC name is N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 101099607
• Molecular Formula: C24H29N4O7PS
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.15
• IUPAC Name: N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: COP(=O)(Cc1ccc(NC(=O)CCCCC2SCC3NC(=O)NC32)cc1)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H29N4O7PS/c1-34-36(33,35-19-12-10-18(11-13-19)28(31)32)14-16-6-8-17(9-7-16)25-22(29)5-3-2-4-21-23-20(15-37-21)26-24(30)27-23/h6-13,20-21,23H,2-5,14-15H2,1H3,(H,25,29)(H2,26,27,30)
• InChIKey: HHUIPFFDTLXXAG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 148.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 101099607) is N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is COP(=O)(Cc1ccc(NC(=O)CCCCC2SCC3NC(=O)NC32)cc1)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is HHUIPFFDTLXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O7PS/c1-34-36(33,35-19-12-10-18(11-13-19)28(31)32)14-16-6-8-17(9-7-16)25-22(29)5-3-2-4-21-23-20(15-37-21)26-24(30)27-23/h6-13,20-21,23H,2-5,14-15H2,1H3,(H,25,29)(H2,26,27,30).

What are the key properties of N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 548.56 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 101099607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).