[(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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C33H46N4O10S — CID 59815848

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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59815848) has the molecular formula C33H46N4O10S and a molecular weight of 690.82 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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59815848
• Molecular Formula: C33H46N4O10S
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.29
• 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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CNCC(=O)NCCC(C)(C)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/C33H46N4O10S/c1-33(2,12-13-35-30(39)17-34-3)20-37(48(41,42)23-9-10-27-28(16-23)46-21-45-27)18-26(38)25(15-22-7-5-4-6-8-22)36-32(40)47-29-19-44-31-24(29)11-14-43-31/h4-10,16,24-26,29,31,34,38H,11-15,17-21H2,1-3H3,(H,35,39)(H,36,40)/t24-,25-,26+,29-,31+/m0/s1
• InChIKey: ZIJVHWHDNOWKJF-DJTBQIKZSA-N
• XLogP: 1.62
• TPSA: 173.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59815848) 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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CNCC(=O)NCCC(C)(C)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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZIJVHWHDNOWKJF-DJTBQIKZSA-N. The full InChI is InChI=1S/C33H46N4O10S/c1-33(2,12-13-35-30(39)17-34-3)20-37(48(41,42)23-9-10-27-28(16-23)46-21-45-27)18-26(38)25(15-22-7-5-4-6-8-22)36-32(40)47-29-19-44-31-24(29)11-14-43-31/h4-10,16,24-26,29,31,34,38H,11-15,17-21H2,1-3H3,(H,35,39)(H,36,40)/t24-,25-,26+,29-,31+/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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]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,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 690.82 g/mol, XLogP of 1.62, 16 rotatable bonds, 4 hydrogen bond donors, and 11 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-[2,2-dimethyl-4-[[2-(methylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59815848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).