[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate

C29H40N4O7S — CID 24993210

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate (PubChem CID 24993210) has the molecular formula C29H40N4O7S and a molecular weight of 588.73 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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate
• PubChem CID: 24993210
• Molecular Formula: C29H40N4O7S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C29H40N4O7S/c1-19(2)16-33(41(36,37)23-11-9-22(10-12-23)31-20(3)34)17-25(30)26(15-21-7-5-4-6-8-21)32-29(35)40-27-18-39-28-24(27)13-14-38-28/h4-12,19,24-28H,13-18,30H2,1-3H3,(H,31,34)(H,32,35)/t24-,25+,26-,27-,28+/m0/s1
• InChIKey: IVXXUSCMIROCNF-IEAFHPEVSA-N
• XLogP: 2.72
• TPSA: 149.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate (CID 24993210) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate is CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](N)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate?

The InChIKey is IVXXUSCMIROCNF-IEAFHPEVSA-N. The full InChI is InChI=1S/C29H40N4O7S/c1-19(2)16-33(41(36,37)23-11-9-22(10-12-23)31-20(3)34)17-25(30)26(15-21-7-5-4-6-8-21)32-29(35)40-27-18-39-28-24(27)13-14-38-28/h4-12,19,24-28H,13-18,30H2,1-3H3,(H,31,34)(H,32,35)/t24-,25+,26-,27-,28+/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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate has a molecular weight of 588.73 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-amino-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 24993210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).