[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate

C30H38N2O9S — CID 44521043

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 44521043) has the molecular formula C30H38N2O9S and a molecular weight of 602.71 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 44521043
• Molecular Formula: C30H38N2O9S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.23
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc2c(c1)OCCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
• InChI: InChI=1S/C30H38N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h2,4-7,9-12,18,23-25,27,29,33H,3,8,13-17,19-20H2,1H3,(H,31,34)/b7-2-/t23-,24-,25+,27-,29+/m0/s1
• InChIKey: NYXKTTKEHKQLNH-UAZCSNRGSA-N
• XLogP: 2.87
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (CID 44521043) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is COc1ccc2c(c1)OCCC/C=C\CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The InChIKey is NYXKTTKEHKQLNH-UAZCSNRGSA-N. The full InChI is InChI=1S/C30H38N2O9S/c1-37-22-11-12-28-26(18-22)38-15-8-3-2-7-14-32(42(28,35)36)19-25(33)24(17-21-9-5-4-6-10-21)31-30(34)41-27-20-40-29-23(27)13-16-39-29/h2,4-7,9-12,18,23-25,27,29,33H,3,8,13-17,19-20H2,1H3,(H,31,34)/b7-2-/t23-,24-,25+,27-,29+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 602.71 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(5Z)-13-methoxy-2,2-dioxo-10-oxa-2λ6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44521043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).