2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H45N3O8S — CID 67092119

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 67092119) has the molecular formula C32H45N3O8S and a molecular weight of 631.79 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67092119
• Molecular Formula: C32H45N3O8S
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.29
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC(C)=O)c1
• InChI: InChI=1S/C32H45N3O8S/c1-22(36)13-15-32(2,3)21-35(44(39,40)25-12-8-11-24(18-25)33-4)19-28(37)27(17-23-9-6-5-7-10-23)34-31(38)43-29-20-42-30-26(29)14-16-41-30/h5-12,18,26-30,33,37H,13-17,19-21H2,1-4H3,(H,34,38)/t26?,27-,28+,29?,30?/m0/s1
• InChIKey: CNLROKJXHVZTBB-BEDMSCRJSA-N
• XLogP: 3.57
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 67092119) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CNc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC2COC3OCCC23)CC(C)(C)CCC(C)=O)c1.

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

The InChIKey is CNLROKJXHVZTBB-BEDMSCRJSA-N. The full InChI is InChI=1S/C32H45N3O8S/c1-22(36)13-15-32(2,3)21-35(44(39,40)25-12-8-11-24(18-25)33-4)19-28(37)27(17-23-9-6-5-7-10-23)34-31(38)43-29-20-42-30-26(29)14-16-41-30/h5-12,18,26-30,33,37H,13-17,19-21H2,1-4H3,(H,34,38)/t26?,27-,28+,29?,30?/m0/s1.

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 631.79 g/mol, XLogP of 3.57, 15 rotatable bonds, 3 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)-4-[(2,2-dimethyl-5-oxohexyl)-[3-(methylamino)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67092119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).