[(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C36H53N3O12S — CID 59997375

About [(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

[(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 59997375) has the molecular formula C36H53N3O12S and a molecular weight of 751.90 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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59997375
• Molecular Formula: C36H53N3O12S
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.33
• IUPAC Name: [(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: COCCN(CCOC)CCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C36H53N3O12S/c1-25(2)21-39(52(42,43)28-9-10-32-33(20-28)50-24-49-32)22-31(40)30(37-36(41)51-34-23-48-35-29(34)11-15-47-35)19-26-5-7-27(8-6-26)46-18-14-38(12-16-44-3)13-17-45-4/h5-10,20,25,29-31,34-35,40H,11-19,21-24H2,1-4H3,(H,37,41)/t29-,30-,31+,34-,35+/m0/s1
• InChIKey: APPQWFDKGDYQMF-DDRLJDNISA-N
• XLogP: 2.50
• TPSA: 163.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.90
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 59997375) is [(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is COCCN(CCOC)CCOc1ccc(C[C@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)OCO3)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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is APPQWFDKGDYQMF-DDRLJDNISA-N. The full InChI is InChI=1S/C36H53N3O12S/c1-25(2)21-39(52(42,43)28-9-10-32-33(20-28)50-24-49-32)22-31(40)30(37-36(41)51-34-23-48-35-29(34)11-15-47-35)19-26-5-7-27(8-6-26)46-18-14-38(12-16-44-3)13-17-45-4/h5-10,20,25,29-31,34-35,40H,11-19,21-24H2,1-4H3,(H,37,41)/t29-,30-,31+,34-,35+/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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

[(3aS,4R,6aR)-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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 751.90 g/mol, XLogP of 2.50, 21 rotatable bonds, 2 hydrogen bond donors, and 13 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)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59997375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).