[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

C30H39NO9S — CID 158384456

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 158384456) has the molecular formula C30H39NO9S and a molecular weight of 589.71 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
• PubChem CID: 158384456
• Molecular Formula: C30H39NO9S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.23
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(CC(=O)OC2CO[C@H]3OCC[C@@H]23)Cc2ccc(C=O)cc2)cc1
• InChI: InChI=1S/C30H39NO9S/c1-20(2)16-31(41(35,36)25-10-8-24(37-3)9-11-25)17-27(33)23(14-21-4-6-22(18-32)7-5-21)15-29(34)40-28-19-39-30-26(28)12-13-38-30/h4-11,18,20,23,26-28,30,33H,12-17,19H2,1-3H3/t23?,26-,27+,28?,30+/m0/s1
• InChIKey: CJLRJZQWBJEPON-QZXIWCKGSA-N
• XLogP: 3.07
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 158384456) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(CC(=O)OC2CO[C@H]3OCC[C@@H]23)Cc2ccc(C=O)cc2)cc1.

What is the InChIKey of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

The InChIKey is CJLRJZQWBJEPON-QZXIWCKGSA-N. The full InChI is InChI=1S/C30H39NO9S/c1-20(2)16-31(41(35,36)25-10-8-24(37-3)9-11-25)17-27(33)23(14-21-4-6-22(18-32)7-5-21)15-29(34)40-28-19-39-30-26(28)12-13-38-30/h4-11,18,20,23,26-28,30,33H,12-17,19H2,1-3H3/t23?,26-,27+,28?,30+/m0/s1.

What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 589.71 g/mol, XLogP of 3.07, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 158384456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).