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

C30H43N3O8S — CID 87889654

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 87889654) has the molecular formula C30H43N3O8S and a molecular weight of 605.75 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87889654
• Molecular Formula: C30H43N3O8S
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.28
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)OC2COC3OCCC23)[C@@H](C)O)cc1CC(C)(C)CCN
• InChI: InChI=1S/C30H43N3O8S/c1-20(34)30(17-21-8-6-5-7-9-21,32-28(35)41-26-19-40-27-24(26)12-15-39-27)33-42(36,37)23-10-11-25(38-4)22(16-23)18-29(2,3)13-14-31/h5-11,16,20,24,26-27,33-34H,12-15,17-19,31H2,1-4H3,(H,32,35)/t20-,24?,26?,27?,30+/m1/s1
• InChIKey: MQPWMAXDIFFIKH-GREGKVEESA-N
• XLogP: 2.70
• TPSA: 158.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 87889654) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)OC2COC3OCCC23)[C@@H](C)O)cc1CC(C)(C)CCN.

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

The InChIKey is MQPWMAXDIFFIKH-GREGKVEESA-N. The full InChI is InChI=1S/C30H43N3O8S/c1-20(34)30(17-21-8-6-5-7-9-21,32-28(35)41-26-19-40-27-24(26)12-15-39-27)33-42(36,37)23-10-11-25(38-4)22(16-23)18-29(2,3)13-14-31/h5-11,16,20,24,26-27,33-34H,12-15,17-19,31H2,1-4H3,(H,32,35)/t20-,24?,26?,27?,30+/m1/s1.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 605.75 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-2-[[3-(4-amino-2,2-dimethylbutyl)-4-methoxyphenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87889654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).