5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide

C56H73N6O9PS — CID 59582429

About 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide

5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide (PubChem CID 59582429) has the molecular formula C56H73N6O9PS and a molecular weight of 1037.27 g/mol. Its IUPAC name is 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 59582429
• Molecular Formula: C56H73N6O9PS
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.49
• IUPAC Name: 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide
• SMILES: [C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)NC(=O)CNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)c1ccc(C(C)(C)C)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C56H73N6O9PS/c1-38(2)62(39(3)4)72(70-33-32-57-8)71-36-45(35-69-56(42-16-12-11-13-17-42,43-24-28-46(67-9)29-25-43)44-26-30-47(68-10)31-27-44)59-51(64)34-58-50(63)19-15-14-18-49-52-48(37-73-49)61(54(66)60-52)53(65)40-20-22-41(23-21-40)55(5,6)7/h11-13,16-17,20-31,38-39,45,48-49,52H,14-15,18-19,32-37H2,1-7,9-10H3,(H,58,63)(H,59,64)(H,60,66)/t45?,48-,49-,52-,72?/m0/s1
• InChIKey: FJRPRTWGPHVQLW-GAKBVZLLSA-N
• XLogP: 9.49
• TPSA: 161.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	9.49
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide?

The IUPAC name of 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide (CID 59582429) is 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide?

The canonical SMILES for 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide is [C-]#[N+]CCOP(OCC(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)NC(=O)CNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)c1ccc(C(C)(C)C)cc1)N(C(C)C)C(C)C.

What is the InChIKey of 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide?

The InChIKey is FJRPRTWGPHVQLW-GAKBVZLLSA-N. The full InChI is InChI=1S/C56H73N6O9PS/c1-38(2)62(39(3)4)72(70-33-32-57-8)71-36-45(35-69-56(42-16-12-11-13-17-42,43-24-28-46(67-9)29-25-43)44-26-30-47(68-10)31-27-44)59-51(64)34-58-50(63)19-15-14-18-49-52-48(37-73-49)61(54(66)60-52)53(65)40-20-22-41(23-21-40)55(5,6)7/h11-13,16-17,20-31,38-39,45,48-49,52H,14-15,18-19,32-37H2,1-7,9-10H3,(H,58,63)(H,59,64)(H,60,66)/t45?,48-,49-,52-,72?/m0/s1.

What are the key properties of 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide?

5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide has a molecular weight of 1037.27 g/mol, XLogP of 9.49, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,6S,6aS)-3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]-N-[2-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxypropan-2-yl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 59582429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).