3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C29H40N2O6S — CID 123345139

About 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 123345139) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123345139
• Molecular Formula: C29H40N2O6S
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(SN(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC3OCCC23)cc1
• InChI: InChI=1S/C29H40N2O6S/c1-20(2)18-31(38-23-11-9-22(34-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)37-27-14-16-36-28-24(27)13-15-35-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)
• InChIKey: QPATUWZUJFWSBE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 123345139) is 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(SN(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)OC2CCOC3OCCC23)cc1.

What is the InChIKey of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is QPATUWZUJFWSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-20(2)18-31(38-23-11-9-22(34-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)37-27-14-16-36-28-24(27)13-15-35-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33).

What are the key properties of 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 544.71 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123345139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).