[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

C34H50N4O9S — CID 67091948

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (PubChem CID 67091948) has the molecular formula C34H50N4O9S and a molecular weight of 690.86 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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
• PubChem CID: 67091948
• Molecular Formula: C34H50N4O9S
• Molecular Weight: 690.86 g/mol
• Exact Mass: 690.33
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)NC(CC(C)(C)CCCNC(=O)N(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C34H50N4O9S/c1-34(2,17-9-18-35-32(40)38(3)4)21-28(37-48(42,43)25-14-12-24(44-5)13-15-25)30(39)27(20-23-10-7-6-8-11-23)36-33(41)47-29-22-46-31-26(29)16-19-45-31/h6-8,10-15,26-31,37,39H,9,16-22H2,1-5H3,(H,35,40)(H,36,41)/t26-,27-,28?,29-,30+,31+/m0/s1
• InChIKey: UTCJHRDMXJIVHZ-DXABNXIDSA-N
• XLogP: 3.27
• TPSA: 164.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.86
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate (CID 67091948) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is COc1ccc(S(=O)(=O)NC(CC(C)(C)CCCNC(=O)N(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?

The InChIKey is UTCJHRDMXJIVHZ-DXABNXIDSA-N. The full InChI is InChI=1S/C34H50N4O9S/c1-34(2,17-9-18-35-32(40)38(3)4)21-28(37-48(42,43)25-14-12-24(44-5)13-15-25)30(39)27(20-23-10-7-6-8-11-23)36-33(41)47-29-22-46-31-26(29)16-19-45-31/h6-8,10-15,26-31,37,39H,9,16-22H2,1-5H3,(H,35,40)(H,36,41)/t26-,27-,28?,29-,30+,31+/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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate has a molecular weight of 690.86 g/mol, XLogP of 3.27, 16 rotatable bonds, 4 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)-9-(dimethylcarbamoylamino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenylnonan-2-yl]carbamate is sourced from PubChem (CID 67091948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).