[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H44N4O9S — CID 87740283

About [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 87740283) has the molecular formula C32H44N4O9S and a molecular weight of 660.79 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87740283
• Molecular Formula: C32H44N4O9S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.28
• IUPAC Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(=O)NCCNc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@@H]32)OC2CCCC2)c1
• InChI: InChI=1S/C32H44N4O9S/c1-22(37)33-15-16-34-24-10-7-13-26(19-24)46(40,41)36(45-25-11-5-6-12-25)20-29(38)28(18-23-8-3-2-4-9-23)35-32(39)44-30-21-43-31-27(30)14-17-42-31/h2-4,7-10,13,19,25,27-31,34,38H,5-6,11-12,14-18,20-21H2,1H3,(H,33,37)(H,35,39)/t27-,28+,29+,30-,31+/m1/s1
• InChIKey: KPBBJXBDMHIPEP-NBCLCUQJSA-N
• XLogP: 2.56
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 87740283) is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(=O)NCCNc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@@H]32)OC2CCCC2)c1.

What is the InChIKey of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is KPBBJXBDMHIPEP-NBCLCUQJSA-N. The full InChI is InChI=1S/C32H44N4O9S/c1-22(37)33-15-16-34-24-10-7-13-26(19-24)46(40,41)36(45-25-11-5-6-12-25)20-29(38)28(18-23-8-3-2-4-9-23)35-32(39)44-30-21-43-31-27(30)14-17-42-31/h2-4,7-10,13,19,25,27-31,34,38H,5-6,11-12,14-18,20-21H2,1H3,(H,33,37)(H,35,39)/t27-,28+,29+,30-,31+/m1/s1.

What are the key properties of [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 660.79 g/mol, XLogP of 2.56, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87740283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).