N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H48N3O11S2- — CID 57365665

About N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 57365665) has the molecular formula C34H48N3O11S2- and a molecular weight of 738.90 g/mol. Its IUPAC name is N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57365665
• Molecular Formula: C34H48N3O11S2-
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.27
• IUPAC Name: N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H49N3O11S2/c1-34(2,15-8-5-9-16-35-49(3,41)42)22-36(50(43,44)25-12-13-30-31(19-25)48-23-47-30)20-29(38)27(18-24-10-6-4-7-11-24)37(33(39)40)28-21-46-32-26(28)14-17-45-32/h4,6-7,10-13,19,26-29,32,35,38H,5,8-9,14-18,20-23H2,1-3H3,(H,39,40)/p-1/t26-,27-,28-,29+,32+/m0/s1
• InChIKey: KUPDFJIEAGPMMI-BAVNHPSISA-M
• XLogP: 1.92
• TPSA: 184.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.90
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
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 N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 57365665) is N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is KUPDFJIEAGPMMI-BAVNHPSISA-M. The full InChI is InChI=1S/C34H49N3O11S2/c1-34(2,15-8-5-9-16-35-49(3,41)42)22-36(50(43,44)25-12-13-30-31(19-25)48-23-47-30)20-29(38)27(18-24-10-6-4-7-11-24)37(33(39)40)28-21-46-32-26(28)14-17-45-32/h4,6-7,10-13,19,26-29,32,35,38H,5,8-9,14-18,20-23H2,1-3H3,(H,39,40)/p-1/t26-,27-,28-,29+,32+/m0/s1.

What are the key properties of N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 738.90 g/mol, XLogP of 1.92, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57365665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).