[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate

C24H35N3O8S — CID 59927767

About [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 59927767) has the molecular formula C24H35N3O8S and a molecular weight of 525.62 g/mol. Its IUPAC name is [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 59927767
• Molecular Formula: C24H35N3O8S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.21
• IUPAC Name: [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(C[C@@H](O)CNC(=O)O[C@@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)cc1
• InChI: InChI=1S/C24H35N3O8S/c1-24(2,10-4-11-25)16-27(36(30,31)19-7-5-18(32-3)6-8-19)14-17(28)13-26-23(29)35-21-15-34-22-20(21)9-12-33-22/h5-8,17,20-22,28H,4,9-10,12-16H2,1-3H3,(H,26,29)/t17-,20-,21+,22+/m0/s1
• InChIKey: NEEIEDAOOOTUTI-GUGJDKNPSA-N
• XLogP: 1.86
• TPSA: 147.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate (CID 59927767) is [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate.

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

The canonical SMILES for [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(S(=O)(=O)N(C[C@@H](O)CNC(=O)O[C@@H]2CO[C@H]3OCC[C@H]32)CC(C)(C)CCC#N)cc1.

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

The InChIKey is NEEIEDAOOOTUTI-GUGJDKNPSA-N. The full InChI is InChI=1S/C24H35N3O8S/c1-24(2,10-4-11-25)16-27(36(30,31)19-7-5-18(32-3)6-8-19)14-17(28)13-26-23(29)35-21-15-34-22-20(21)9-12-33-22/h5-8,17,20-22,28H,4,9-10,12-16H2,1-3H3,(H,26,29)/t17-,20-,21+,22+/m0/s1.

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

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 525.62 g/mol, XLogP of 1.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 59927767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).