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

C45H54N3O10PS — CID 59815805

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59815805) has the molecular formula C45H54N3O10PS and a molecular weight of 859.98 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59815805
• Molecular Formula: C45H54N3O10PS
• Molecular Weight: 859.98 g/mol
• Exact Mass: 859.33
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](OP(OCc2ccccc2)OCc2ccccc2)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)cc1
• InChI: InChI=1S/C45H54N3O10PS/c1-45(2,25-13-26-46)33-48(60(50,51)38-22-20-37(52-3)21-23-38)29-41(58-59(55-30-35-16-9-5-10-17-35)56-31-36-18-11-6-12-19-36)40(28-34-14-7-4-8-15-34)47-44(49)57-42-32-54-43-39(42)24-27-53-43/h4-12,14-23,39-43H,13,24-25,27-33H2,1-3H3,(H,47,49)/t39-,40-,41+,42-,43+/m0/s1
• InChIKey: CXVDFDGRXDOMSI-UOMWBJLJSA-N
• XLogP: 8.16
• TPSA: 154.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.98
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 59815805) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](OP(OCc2ccccc2)OCc2ccccc2)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)cc1.

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

The InChIKey is CXVDFDGRXDOMSI-UOMWBJLJSA-N. The full InChI is InChI=1S/C45H54N3O10PS/c1-45(2,25-13-26-46)33-48(60(50,51)38-22-20-37(52-3)21-23-38)29-41(58-59(55-30-35-16-9-5-10-17-35)56-31-36-18-11-6-12-19-36)40(28-34-14-7-4-8-15-34)47-44(49)57-42-32-54-43-39(42)24-27-53-43/h4-12,14-23,39-43H,13,24-25,27-33H2,1-3H3,(H,47,49)/t39-,40-,41+,42-,43+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 859.98 g/mol, XLogP of 8.16, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-bis(phenylmethoxy)phosphanyloxy-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59815805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).