[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C44H53N3O9S — CID 67091672

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 67091672) has the molecular formula C44H53N3O9S and a molecular weight of 799.99 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67091672
• Molecular Formula: C44H53N3O9S
• Molecular Weight: 799.99 g/mol
• Exact Mass: 799.35
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCN(Cc1ccccc1)Cc1ccccc1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C44H53N3O9S/c1-44(2,21-22-46(26-33-14-8-4-9-15-33)27-34-16-10-5-11-17-34)30-47(57(50,51)35-18-19-39-40(25-35)55-31-54-39)28-38(48)37(24-32-12-6-3-7-13-32)45-43(49)56-41-29-53-42-36(41)20-23-52-42/h3-19,25,36-38,41-42,48H,20-24,26-31H2,1-2H3,(H,45,49)/t36-,37-,38-,41-,42+/m0/s1
• InChIKey: QHCJMIRUPNRWIP-GJAOZLGWSA-N
• XLogP: 5.98
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.99
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 67091672) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCN(Cc1ccccc1)Cc1ccccc1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is QHCJMIRUPNRWIP-GJAOZLGWSA-N. The full InChI is InChI=1S/C44H53N3O9S/c1-44(2,21-22-46(26-33-14-8-4-9-15-33)27-34-16-10-5-11-17-34)30-47(57(50,51)35-18-19-39-40(25-35)55-31-54-39)28-38(48)37(24-32-12-6-3-7-13-32)45-43(49)56-41-29-53-42-36(41)20-23-52-42/h3-19,25,36-38,41-42,48H,20-24,26-31H2,1-2H3,(H,45,49)/t36-,37-,38-,41-,42+/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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 799.99 g/mol, XLogP of 5.98, 18 rotatable bonds, 2 hydrogen bond donors, and 10 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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67091672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).