2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

C46H63N10O12PS — CID 118405648

About 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate

2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (PubChem CID 118405648) has the molecular formula C46H63N10O12PS and a molecular weight of 1011.11 g/mol. Its IUPAC name is 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
• PubChem CID: 118405648
• Molecular Formula: C46H63N10O12PS
• Molecular Weight: 1011.11 g/mol
• Exact Mass: 1010.41
• IUPAC Name: 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
• SMILES: NC(N)=Nc1ccc(C(NC(=O)OCCOCCOCc2cn(CCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)nn2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
• InChI: InChI=1S/C46H63N10O12PS/c47-44(48)50-35-17-15-34(16-18-35)43(69(60,67-37-9-3-1-4-10-37)68-38-11-5-2-6-12-38)53-46(59)66-30-29-64-27-28-65-32-36-31-56(55-54-36)20-22-62-24-26-63-25-23-61-21-19-49-41(57)14-8-7-13-40-42-39(33-70-40)51-45(58)52-42/h1-6,9-12,15-18,31,39-40,42-43H,7-8,13-14,19-30,32-33H2,(H,49,57)(H,53,59)(H4,47,48,50)(H2,51,52,58)/t39-,40-,42-,43?/m1/s1
• InChIKey: JDHPUKBZAXPGJB-HQYYZPTESA-N
• XLogP: 4.38
• TPSA: 285.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?

The IUPAC name of 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate (CID 118405648) is 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate.

What is the SMILES notation for 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?

The canonical SMILES for 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is NC(N)=Nc1ccc(C(NC(=O)OCCOCCOCc2cn(CCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)nn2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.

What is the InChIKey of 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?

The InChIKey is JDHPUKBZAXPGJB-HQYYZPTESA-N. The full InChI is InChI=1S/C46H63N10O12PS/c47-44(48)50-35-17-15-34(16-18-35)43(69(60,67-37-9-3-1-4-10-37)68-38-11-5-2-6-12-38)53-46(59)66-30-29-64-27-28-65-32-36-31-56(55-54-36)20-22-62-24-26-63-25-23-61-21-19-49-41(57)14-8-7-13-40-42-39(33-70-40)51-45(58)52-42/h1-6,9-12,15-18,31,39-40,42-43H,7-8,13-14,19-30,32-33H2,(H,49,57)(H,53,59)(H4,47,48,50)(H2,51,52,58)/t39-,40-,42-,43?/m1/s1.

What are the key properties of 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate?

2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate has a molecular weight of 1011.11 g/mol, XLogP of 4.38, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethyl N-[[4-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate is sourced from PubChem (CID 118405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).