[(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C31H43N3O8S — CID 71487058

About [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

[(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 71487058) has the molecular formula C31H43N3O8S and a molecular weight of 617.77 g/mol. Its IUPAC name is [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 71487058
• Molecular Formula: C31H43N3O8S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.28
• IUPAC Name: [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](NC(C)=O)CO[C@@H]3C2)cc1
• InChI: InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28-,29?,30-/m1/s1
• InChIKey: IFCWQKXHRGWJIG-SDXZELHFSA-N
• XLogP: 2.72
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 71487058) is [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3[C@H](NC(C)=O)CO[C@@H]3C2)cc1.

What is the InChIKey of [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is IFCWQKXHRGWJIG-SDXZELHFSA-N. The full InChI is InChI=1S/C31H43N3O8S/c1-20(2)17-34(43(38,39)25-12-10-23(40-4)11-13-25)18-29(36)27(14-22-8-6-5-7-9-22)33-31(37)42-24-15-26-28(32-21(3)35)19-41-30(26)16-24/h5-13,20,24,26-30,36H,14-19H2,1-4H3,(H,32,35)(H,33,37)/t24-,26-,27+,28-,29?,30-/m1/s1.

What are the key properties of [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

[(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 617.77 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,5R,6aR)-3-acetamido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 71487058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).