[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C45H57N2O12PS — CID 58652336

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58652336) has the molecular formula C45H57N2O12PS and a molecular weight of 880.99 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58652336
• Molecular Formula: C45H57N2O12PS
• Molecular Weight: 880.99 g/mol
• Exact Mass: 880.34
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)(C)CCOCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
• InChI: InChI=1S/C45H57N2O12PS/c1-45(2,24-26-54-33-60(50,57-29-35-15-9-5-10-16-35)58-30-36-17-11-6-12-18-36)32-47(61(51,52)38-21-19-37(53-3)20-22-38)28-41(48)40(27-34-13-7-4-8-14-34)46-44(49)59-42-31-56-43-39(42)23-25-55-43/h4-22,39-43,48H,23-33H2,1-3H3,(H,46,49)/t39-,40-,41+,42?,43+/m0/s1
• InChIKey: MIJAOJCERYMOGZ-LXDGQJBUSA-N
• XLogP: 7.16
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58652336) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)(C)CCOCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.

What is the InChIKey of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is MIJAOJCERYMOGZ-LXDGQJBUSA-N. The full InChI is InChI=1S/C45H57N2O12PS/c1-45(2,24-26-54-33-60(50,57-29-35-15-9-5-10-16-35)58-30-36-17-11-6-12-18-36)32-47(61(51,52)38-21-19-37(53-3)20-22-38)28-41(48)40(27-34-13-7-4-8-14-34)46-44(49)59-42-31-56-43-39(42)23-25-55-43/h4-22,39-43,48H,23-33H2,1-3H3,(H,46,49)/t39-,40-,41+,42?,43+/m0/s1.

What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 880.99 g/mol, XLogP of 7.16, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-[bis(phenylmethoxy)phosphorylmethoxy]-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58652336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).