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

C32H42N2O8S — CID 58779201

About [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-prop-2-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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58779201) has the molecular formula C32H42N2O8S and a molecular weight of 614.76 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-prop-2-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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 58779201
• Molecular Formula: C32H42N2O8S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.27
• 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-prop-2-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(OCC=C)c1
• InChI: InChI=1S/C32H42N2O8S/c1-3-5-6-10-17-34(43(37,38)26-15-11-14-25(21-26)39-18-4-2)22-29(35)28(20-24-12-8-7-9-13-24)33-32(36)42-30-23-41-31-27(30)16-19-40-31/h3-4,7-9,11-15,21,27-31,35H,1-2,5-6,10,16-20,22-23H2,(H,33,36)/t27?,28-,29+,30-,31+/m0/s1
• InChIKey: QCDOIZDOKNIRKC-URCOKFGLSA-N
• XLogP: 4.06
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	4.06
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-prop-2-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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58779201) is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-prop-2-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-prop-2-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-prop-2-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(OCC=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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is QCDOIZDOKNIRKC-URCOKFGLSA-N. The full InChI is InChI=1S/C32H42N2O8S/c1-3-5-6-10-17-34(43(37,38)26-15-11-14-25(21-26)39-18-4-2)22-29(35)28(20-24-12-8-7-9-13-24)33-32(36)42-30-23-41-31-27(30)16-19-40-31/h3-4,7-9,11-15,21,27-31,35H,1-2,5-6,10,16-20,22-23H2,(H,33,36)/t27?,28-,29+,30-,31+/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-prop-2-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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 614.76 g/mol, XLogP of 4.06, 17 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-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58779201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).