2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H45N3O8S — CID 91615033

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 91615033) has the molecular formula C34H45N3O8S and a molecular weight of 655.81 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 91615033
• Molecular Formula: C34H45N3O8S
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.29
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCOCN(C=O)Cc1coc2ccc(SN(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc12
• InChI: InChI=1S/C34H45N3O8S/c1-4-41-22-36(21-38)17-25-19-43-31-11-10-26(15-28(25)31)46-37(16-23(2)3)18-30(39)29(14-24-8-6-5-7-9-24)35-34(40)45-32-20-44-33-27(32)12-13-42-33/h5-11,15,19,21,23,27,29-30,32-33,39H,4,12-14,16-18,20,22H2,1-3H3,(H,35,40)
• InChIKey: VGBWAEQETUHFDH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 122.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 91615033) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCOCN(C=O)Cc1coc2ccc(SN(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OC3COC4OCCC34)cc12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is VGBWAEQETUHFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O8S/c1-4-41-22-36(21-38)17-25-19-43-31-11-10-26(15-28(25)31)46-37(16-23(2)3)18-30(39)29(14-24-8-6-5-7-9-24)35-34(40)45-32-20-44-33-27(32)12-13-42-33/h5-11,15,19,21,23,27,29-30,32-33,39H,4,12-14,16-18,20,22H2,1-3H3,(H,35,40).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 655.81 g/mol, XLogP of 4.81, 17 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-[[3-[[ethoxymethyl(formyl)amino]methyl]-1-benzofuran-5-yl]sulfanyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91615033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).