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

C29H38N2O8S — CID 89441409

About [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 89441409) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 89441409
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC[C@H](Cc2ccc(C=O)cc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)C)cc1
• InChI: InChI=1S/C29H38N2O8S/c1-20(2)17-31(40(34,35)25-10-8-24(36-3)9-11-25)14-12-23(16-21-4-6-22(18-32)7-5-21)30-29(33)39-27-19-38-28-26(27)13-15-37-28/h4-11,18,20,23,26-28H,12-17,19H2,1-3H3,(H,30,33)/t23-,26+,27?,28-/m1/s1
• InChIKey: ANPNFWLZHPTWBP-WQBKLWKOSA-N
• XLogP: 3.64
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 89441409) is [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC[C@H](Cc2ccc(C=O)cc2)NC(=O)OC2CO[C@H]3OCC[C@@H]23)CC(C)C)cc1.

What is the InChIKey of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is ANPNFWLZHPTWBP-WQBKLWKOSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-20(2)17-31(40(34,35)25-10-8-24(36-3)9-11-25)14-12-23(16-21-4-6-22(18-32)7-5-21)30-29(33)39-27-19-38-28-26(27)13-15-37-28/h4-11,18,20,23,26-28H,12-17,19H2,1-3H3,(H,30,33)/t23-,26+,27?,28-/m1/s1.

What are the key properties of [(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 574.70 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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] N-[(2S)-1-(4-formylphenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 89441409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).