[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate

C29H38N2O8S — CID 58008536

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 58008536) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
• PubChem CID: 58008536
• Molecular Formula: C29H38N2O8S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.23
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)C)cc1
• InChI: InChI=1S/C29H38N2O8S/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/h5-12,19,24-25,27-28H,13-18H2,1-4H3,(H,30,33)/t24-,25-,27-,28+/m0/s1
• InChIKey: MTVOZHFJVPJKKL-DNZWLJDLSA-N
• XLogP: 3.32
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate (CID 58008536) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)CC(C)C)cc1.

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

The InChIKey is MTVOZHFJVPJKKL-DNZWLJDLSA-N. The full InChI is InChI=1S/C29H38N2O8S/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/h5-12,19,24-25,27-28H,13-18H2,1-4H3,(H,30,33)/t24-,25-,27-,28+/m0/s1.

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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 574.70 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58008536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).