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

C28H39N3O7S — CID 53466068

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

[(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 53466068) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 53466068
• Molecular Formula: C28H39N3O7S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.25
• IUPAC Name: [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2[C@@H](O)CO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C28H39N3O7S/c1-18(2)15-31(39(35,36)22-10-8-20(29)9-11-22)16-25(32)24(12-19-6-4-3-5-7-19)30-28(34)38-21-13-23-26(33)17-37-27(23)14-21/h3-11,18,21,23-27,32-33H,12-17,29H2,1-2H3,(H,30,34)/t21-,23-,24+,25-,26+,27-/m1/s1
• InChIKey: WRXOMXUHPLUFRY-OKFPMRFESA-N
• XLogP: 2.15
• TPSA: 151.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 53466068) is [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1C[C@@H]2[C@@H](O)CO[C@@H]2C1)S(=O)(=O)c1ccc(N)cc1.

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

The InChIKey is WRXOMXUHPLUFRY-OKFPMRFESA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-18(2)15-31(39(35,36)22-10-8-20(29)9-11-22)16-25(32)24(12-19-6-4-3-5-7-19)30-28(34)38-21-13-23-26(33)17-37-27(23)14-21/h3-11,18,21,23-27,32-33H,12-17,29H2,1-2H3,(H,30,34)/t21-,23-,24+,25-,26+,27-/m1/s1.

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

[(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 561.70 g/mol, XLogP of 2.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 53466068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).