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

C35H44N2O9S — CID 20774201

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 20774201) has the molecular formula C35H44N2O9S and a molecular weight of 668.81 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• PubChem CID: 20774201
• Molecular Formula: C35H44N2O9S
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.28
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
• SMILES: Cc1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC2COC3OCCC23)ccc1O
• InChI: InChI=1S/C35H44N2O9S/c1-23(2)19-37(47(41,42)28-13-14-31(38)24(3)17-28)20-32(39)30(36-35(40)46-33-22-45-34-29(33)15-16-43-34)18-25-9-11-27(12-10-25)44-21-26-7-5-4-6-8-26/h4-14,17,23,29-30,32-34,38-39H,15-16,18-22H2,1-3H3,(H,36,40)
• InChIKey: BADXFCYHZXRRCH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 20774201) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is Cc1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC2COC3OCCC23)ccc1O.

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

The InChIKey is BADXFCYHZXRRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O9S/c1-23(2)19-37(47(41,42)28-13-14-31(38)24(3)17-28)20-32(39)30(36-35(40)46-33-22-45-34-29(33)15-16-43-34)18-25-9-11-27(12-10-25)44-21-26-7-5-4-6-8-26/h4-14,17,23,29-30,32-34,38-39H,15-16,18-22H2,1-3H3,(H,36,40).

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

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 668.81 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 20774201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).