2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate

C34H47N3O10S2 — CID 142654477

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate (PubChem CID 142654477) has the molecular formula C34H47N3O10S2 and a molecular weight of 721.89 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate
• PubChem CID: 142654477
• Molecular Formula: C34H47N3O10S2
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.27
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCN2CCSC2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H47N3O10S2/c1-23(2)18-37(49(40,41)26-8-9-30-31(17-26)46-22-45-30)19-29(38)28(35-34(39)47-32-20-44-33-27(32)10-14-43-33)16-24-4-6-25(7-5-24)42-13-3-11-36-12-15-48-21-36/h4-9,17,23,27-29,32-33,38H,3,10-16,18-22H2,1-2H3,(H,35,39)/t27?,28-,29+,32?,33?/m0/s1
• InChIKey: GGDVYQJZUWNNMB-AYXJJURWSA-N
• XLogP: 3.30
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate (CID 142654477) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCN2CCSC2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate?

The InChIKey is GGDVYQJZUWNNMB-AYXJJURWSA-N. The full InChI is InChI=1S/C34H47N3O10S2/c1-23(2)18-37(49(40,41)26-8-9-30-31(17-26)46-22-45-30)19-29(38)28(35-34(39)47-32-20-44-33-27(32)10-14-43-33)16-24-4-6-25(7-5-24)42-13-3-11-36-12-15-48-21-36/h4-9,17,23,27-29,32-33,38H,3,10-16,18-22H2,1-2H3,(H,35,39)/t27?,28-,29+,32?,33?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate has a molecular weight of 721.89 g/mol, XLogP of 3.30, 16 rotatable bonds, 2 hydrogen bond donors, and 12 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-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(1,3-thiazolidin-3-yl)propoxy]phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 142654477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).