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

C30H42N2O7S — CID 70289746

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

[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 70289746) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 70289746
• Molecular Formula: C30H42N2O7S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.27
• IUPAC Name: [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1
• InChI: InChI=1S/C30H42N2O7S/c1-3-21(2)18-32(40(36,37)24-11-9-23(20-33)10-12-24)19-27(34)26(17-22-7-5-4-6-8-22)31-30(35)39-29-14-13-28-25(29)15-16-38-28/h4-12,21,25-29,33-34H,3,13-20H2,1-2H3,(H,31,35)/t21-,25+,26-,27+,28+,29-/m0/s1
• InChIKey: CBOUZODBLJQFDM-LDLSUWLZSA-N
• XLogP: 3.48
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate (CID 70289746) is [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1.

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

The InChIKey is CBOUZODBLJQFDM-LDLSUWLZSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-3-21(2)18-32(40(36,37)24-11-9-23(20-33)10-12-24)19-27(34)26(17-22-7-5-4-6-8-22)31-30(35)39-29-14-13-28-25(29)15-16-38-28/h4-12,21,25-29,33-34H,3,13-20H2,1-2H3,(H,31,35)/t21-,25+,26-,27+,28+,29-/m0/s1.

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

[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 574.74 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70289746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).