[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H41N3O6 — CID 59090624

About [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59090624) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59090624
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: Nc1cccc(CN(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC[C@H]32)OC2CCCC2)c1
• InChI: InChI=1S/C30H41N3O6/c31-23-11-6-10-22(16-23)18-33(39-24-12-4-5-13-24)19-27(34)26(17-21-8-2-1-3-9-21)32-30(35)38-28-20-37-29-25(28)14-7-15-36-29/h1-3,6,8-11,16,24-29,34H,4-5,7,12-15,17-20,31H2,(H,32,35)/t25-,26?,27?,28-,29+/m0/s1
• InChIKey: OVOFJODZGOMEDO-QXUAYGSHSA-N
• XLogP: 3.79
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59090624) is [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Nc1cccc(CN(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCCC[C@H]32)OC2CCCC2)c1.

What is the InChIKey of [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is OVOFJODZGOMEDO-QXUAYGSHSA-N. The full InChI is InChI=1S/C30H41N3O6/c31-23-11-6-10-22(16-23)18-33(39-24-12-4-5-13-24)19-27(34)26(17-21-8-2-1-3-9-21)32-30(35)38-28-20-37-29-25(28)14-7-15-36-29/h1-3,6,8-11,16,24-29,34H,4-5,7,12-15,17-20,31H2,(H,32,35)/t25-,26?,27?,28-,29+/m0/s1.

What are the key properties of [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 539.67 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[4-[(3-aminophenyl)methyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59090624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).