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

C32H45N3O9S — CID 142012210

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

[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 142012210) has the molecular formula C32H45N3O9S and a molecular weight of 647.79 g/mol. Its IUPAC name is [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 142012210
• Molecular Formula: C32H45N3O9S
• Molecular Weight: 647.79 g/mol
• Exact Mass: 647.29
• IUPAC Name: [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCN)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H45N3O9S/c1-32(2,13-6-7-14-33)20-35(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)34-31(37)44-29-19-41-30-24(29)12-15-40-30/h3-5,8-11,17,24-26,29-30,36H,6-7,12-16,18-21,33H2,1-2H3,(H,34,37)/t24?,25-,26-,29-,30?/m1/s1
• InChIKey: NLEOTHQDDOEHKU-XJJXXCCPSA-N
• XLogP: 3.02
• TPSA: 158.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.79
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 142012210) is [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCN)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1COC2OCCC21)S(=O)(=O)c1ccc2c(c1)OCO2.

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

The InChIKey is NLEOTHQDDOEHKU-XJJXXCCPSA-N. The full InChI is InChI=1S/C32H45N3O9S/c1-32(2,13-6-7-14-33)20-35(45(38,39)23-10-11-27-28(17-23)43-21-42-27)18-26(36)25(16-22-8-4-3-5-9-22)34-31(37)44-29-19-41-30-24(29)12-15-40-30/h3-5,8-11,17,24-26,29-30,36H,6-7,12-16,18-21,33H2,1-2H3,(H,34,37)/t24?,25-,26-,29-,30?/m1/s1.

What are the key properties of [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 647.79 g/mol, XLogP of 3.02, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142012210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).