[(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C36H51N3O11S — CID 59997229

About [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

[(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 59997229) has the molecular formula C36H51N3O11S and a molecular weight of 733.88 g/mol. Its IUPAC name is [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 59997229
• Molecular Formula: C36H51N3O11S
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.32
• IUPAC Name: [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: CCCCNC(=O)CCCOc1ccc(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/C36H51N3O11S/c1-4-5-15-37-34(41)7-6-16-45-26-10-8-25(9-11-26)18-29(38-36(42)50-33-22-47-35-28(33)14-17-46-35)30(40)21-39(20-24(2)3)51(43,44)27-12-13-31-32(19-27)49-23-48-31/h8-13,19,24,28-30,33,35,40H,4-7,14-18,20-23H2,1-3H3,(H,37,41)(H,38,42)/t28-,29-,30+,33+,35+/m0/s1
• InChIKey: WMLRXOOLVXRTDO-NOTJJXDPSA-N
• XLogP: 3.60
• TPSA: 171.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 59997229) is [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is CCCCNC(=O)CCCOc1ccc(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,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is WMLRXOOLVXRTDO-NOTJJXDPSA-N. The full InChI is InChI=1S/C36H51N3O11S/c1-4-5-15-37-34(41)7-6-16-45-26-10-8-25(9-11-26)18-29(38-36(42)50-33-22-47-35-28(33)14-17-46-35)30(40)21-39(20-24(2)3)51(43,44)27-12-13-31-32(19-27)49-23-48-31/h8-13,19,24,28-30,33,35,40H,4-7,14-18,20-23H2,1-3H3,(H,37,41)(H,38,42)/t28-,29-,30+,33+,35+/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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

[(3aS,4S,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-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 733.88 g/mol, XLogP of 3.60, 19 rotatable bonds, 3 hydrogen bond donors, and 11 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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[4-(butylamino)-4-oxobutoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 59997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).