[(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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate

C31H41IN2O10S — CID 59997188

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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate (PubChem CID 59997188) has the molecular formula C31H41IN2O10S and a molecular weight of 760.64 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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate
• PubChem CID: 59997188
• Molecular Formula: C31H41IN2O10S
• Molecular Weight: 760.64 g/mol
• Exact Mass: 760.15
• 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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCI)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H41IN2O10S/c1-20(2)16-34(45(37,38)23-8-9-27-28(15-23)43-19-42-27)17-26(35)25(14-21-4-6-22(7-5-21)39-12-3-11-32)33-31(36)44-29-18-41-30-24(29)10-13-40-30/h4-9,15,20,24-26,29-30,35H,3,10-14,16-19H2,1-2H3,(H,33,36)/t24-,25-,26+,29+,30+/m0/s1
• InChIKey: IRKBJQSVZJYUQP-ZSJFQXKUSA-N
• XLogP: 3.73
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate (CID 59997188) 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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCI)cc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate?

The InChIKey is IRKBJQSVZJYUQP-ZSJFQXKUSA-N. The full InChI is InChI=1S/C31H41IN2O10S/c1-20(2)16-34(45(37,38)23-8-9-27-28(15-23)43-19-42-27)17-26(35)25(14-21-4-6-22(7-5-21)39-12-3-11-32)33-31(36)44-29-18-41-30-24(29)10-13-40-30/h4-9,15,20,24-26,29-30,35H,3,10-14,16-19H2,1-2H3,(H,33,36)/t24-,25-,26+,29+,30+/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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate has a molecular weight of 760.64 g/mol, XLogP of 3.73, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 59997188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).