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

C30H42N4O8S — CID 87740301

About [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-aminoethylamino)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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 87740301) has the molecular formula C30H42N4O8S and a molecular weight of 618.75 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-aminoethylamino)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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 87740301
• Molecular Formula: C30H42N4O8S
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.27
• IUPAC Name: [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: 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/C30H42N4O8S/c31-14-15-32-22-9-6-12-24(18-22)43(37,38)34(42-23-10-4-5-11-23)19-27(35)26(17-21-7-2-1-3-8-21)33-30(36)41-28-20-40-29-25(28)13-16-39-29/h1-3,6-9,12,18,23,25-29,32,35H,4-5,10-11,13-17,19-20,31H2,(H,33,36)/t25-,26+,27+,28-,29+/m1/s1
• InChIKey: RHMGJQQMGJRABE-LLQHYSMESA-N
• XLogP: 2.38
• TPSA: 161.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-aminoethylamino)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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 87740301) is [(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-aminoethylamino)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-aminoethylamino)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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is 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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RHMGJQQMGJRABE-LLQHYSMESA-N. The full InChI is InChI=1S/C30H42N4O8S/c31-14-15-32-22-9-6-12-24(18-22)43(37,38)34(42-23-10-4-5-11-23)19-27(35)26(17-21-7-2-1-3-8-21)33-30(36)41-28-20-40-29-25(28)13-16-39-29/h1-3,6-9,12,18,23,25-29,32,35H,4-5,10-11,13-17,19-20,31H2,(H,33,36)/t25-,26+,27+,28-,29+/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-aminoethylamino)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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 618.75 g/mol, XLogP of 2.38, 14 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-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 87740301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).