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

C29H40N2O8S — CID 59132292

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate (PubChem CID 59132292) has the molecular formula C29H40N2O8S and a molecular weight of 576.71 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate
• PubChem CID: 59132292
• Molecular Formula: C29H40N2O8S
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(C)cc2)NC(=O)OC2COC3OCCC23)cc1
• InChI: InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(34,35)23-11-9-22(36-4)10-12-23)17-26(32)25(15-21-7-5-20(3)6-8-21)30-29(33)39-27-18-38-28-24(27)13-14-37-28/h5-12,19,24-28,32H,13-18H2,1-4H3,(H,30,33)
• InChIKey: HWBMZWRKCSJNLB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate (CID 59132292) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate.

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

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(C)cc2)NC(=O)OC2COC3OCCC23)cc1.

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

The InChIKey is HWBMZWRKCSJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(34,35)23-11-9-22(36-4)10-12-23)17-26(32)25(15-21-7-5-20(3)6-8-21)30-29(33)39-27-18-38-28-24(27)13-14-37-28/h5-12,19,24-28,32H,13-18H2,1-4H3,(H,30,33).

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate has a molecular weight of 576.71 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 59132292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).