2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C34H43N3O11S — CID 142654470

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 142654470) has the molecular formula C34H43N3O11S and a molecular weight of 701.80 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 142654470
• Molecular Formula: C34H43N3O11S
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.26
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: Cc1noc(C)c1COc1ccc(C[C@H](NC(=O)OC2COC3OCCC23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C34H43N3O11S/c1-20(2)15-37(49(40,41)25-9-10-30-31(14-25)46-19-45-30)16-29(38)28(35-34(39)47-32-18-44-33-26(32)11-12-42-33)13-23-5-7-24(8-6-23)43-17-27-21(3)36-48-22(27)4/h5-10,14,20,26,28-29,32-33,38H,11-13,15-19H2,1-4H3,(H,35,39)/t26?,28-,29+,32?,33?/m0/s1
• InChIKey: HITRCTNGPGETPU-ZTBIGGAUSA-N
• XLogP: 3.71
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 142654470) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-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-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is Cc1noc(C)c1COc1ccc(C[C@H](NC(=O)OC2COC3OCCC23)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is HITRCTNGPGETPU-ZTBIGGAUSA-N. The full InChI is InChI=1S/C34H43N3O11S/c1-20(2)15-37(49(40,41)25-9-10-30-31(14-25)46-19-45-30)16-29(38)28(35-34(39)47-32-18-44-33-26(32)11-12-42-33)13-23-5-7-24(8-6-23)43-17-27-21(3)36-48-22(27)4/h5-10,14,20,26,28-29,32-33,38H,11-13,15-19H2,1-4H3,(H,35,39)/t26?,28-,29+,32?,33?/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-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 701.80 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 142654470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).