[(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate

C34H47N3O9S — CID 146245077

About [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate

[(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate (PubChem CID 146245077) has the molecular formula C34H47N3O9S and a molecular weight of 673.83 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate
• PubChem CID: 146245077
• Molecular Formula: C34H47N3O9S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.30
• IUPAC Name: [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate
• SMILES: C=CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3cccc(OCC=C)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21
• InChI: InChI=1S/C34H47N3O9S/c1-6-15-35-29-21-44-33-32(29)31(22-45-33)46-34(39)36-28(18-24-9-8-10-26(17-24)43-16-7-2)30(38)20-37(19-23(3)4)47(40,41)27-13-11-25(42-5)12-14-27/h6-14,17,23,28-33,35,38H,1-2,15-16,18-22H2,3-5H3,(H,36,39)/t28-,29-,30+,31-,32-,33+/m0/s1
• InChIKey: RDFGHHPIJMQIRK-SFOZJUDASA-N
• XLogP: 3.12
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate?

The IUPAC name of [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate (CID 146245077) is [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate.

What is the SMILES notation for [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate?

The canonical SMILES for [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate is C=CCN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3cccc(OCC=C)c3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@@H]21.

What is the InChIKey of [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate?

The InChIKey is RDFGHHPIJMQIRK-SFOZJUDASA-N. The full InChI is InChI=1S/C34H47N3O9S/c1-6-15-35-29-21-44-33-32(29)31(22-45-33)46-34(39)36-28(18-24-9-8-10-26(17-24)43-16-7-2)30(38)20-37(19-23(3)4)47(40,41)27-13-11-25(42-5)12-14-27/h6-14,17,23,28-33,35,38H,1-2,15-16,18-22H2,3-5H3,(H,36,39)/t28-,29-,30+,31-,32-,33+/m0/s1.

What are the key properties of [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate?

[(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate has a molecular weight of 673.83 g/mol, XLogP of 3.12, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,4R,6aR)-3-(prop-2-enylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-(3-prop-2-enoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 146245077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).