5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide

C21H38N5O4PS — CID 15085418

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide (PubChem CID 15085418) has the molecular formula C21H38N5O4PS and a molecular weight of 487.61 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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide
• PubChem CID: 15085418
• Molecular Formula: C21H38N5O4PS
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.24
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C21H38N5O4PS/c1-15(2)26(16(3)4)31(29-12-7-10-22)30-13-11-23-19(27)9-6-5-8-18-20-17(14-32-18)24-21(28)25-20/h15-18,20H,5-9,11-14H2,1-4H3,(H,23,27)(H2,24,25,28)/t17-,18-,20-,31?/m0/s1
• InChIKey: DWQITWPEIRSGLW-MNQYYKRWSA-N
• XLogP: 3.12
• TPSA: 115.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide (CID 15085418) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide is CC(C)N(C(C)C)P(OCCC#N)OCCNC(=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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide?

The InChIKey is DWQITWPEIRSGLW-MNQYYKRWSA-N. The full InChI is InChI=1S/C21H38N5O4PS/c1-15(2)26(16(3)4)31(29-12-7-10-22)30-13-11-23-19(27)9-6-5-8-18-20-17(14-32-18)24-21(28)25-20/h15-18,20H,5-9,11-14H2,1-4H3,(H,23,27)(H2,24,25,28)/t17-,18-,20-,31?/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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide has a molecular weight of 487.61 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]pentanamide is sourced from PubChem (CID 15085418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).