[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C34H46N2O8S — CID 58779281

About [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58779281) has the molecular formula C34H46N2O8S and a molecular weight of 642.82 g/mol. Its IUPAC name is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58779281
• Molecular Formula: C34H46N2O8S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.30
• IUPAC Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCCC21)S(=O)(=O)c1cccc(OCCCC=C)c1
• InChI: InChI=1S/C34H46N2O8S/c1-3-5-7-11-19-36(45(39,40)28-17-13-16-27(23-28)41-20-12-6-4-2)24-31(37)30(22-26-14-9-8-10-15-26)35-34(38)44-32-25-43-33-29(32)18-21-42-33/h3-4,8-10,13-17,23,29-33,37H,1-2,5-7,11-12,18-22,24-25H2,(H,35,38)/t29?,30-,31+,32-,33+/m0/s1
• InChIKey: RJFCYYRHQNKQRR-FEEDHTTJSA-N
• XLogP: 4.84
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58779281) is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCCC21)S(=O)(=O)c1cccc(OCCCC=C)c1.

What is the InChIKey of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is RJFCYYRHQNKQRR-FEEDHTTJSA-N. The full InChI is InChI=1S/C34H46N2O8S/c1-3-5-7-11-19-36(45(39,40)28-17-13-16-27(23-28)41-20-12-6-4-2)24-31(37)30(22-26-14-9-8-10-15-26)35-34(38)44-32-25-43-33-29(32)18-21-42-33/h3-4,8-10,13-17,23,29-33,37H,1-2,5-7,11-12,18-22,24-25H2,(H,35,38)/t29?,30-,31+,32-,33+/m0/s1.

What are the key properties of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 642.82 g/mol, XLogP of 4.84, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58779281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).