[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C35H42N2O9S — CID 59787906

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59787906) has the molecular formula C35H42N2O9S and a molecular weight of 666.79 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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59787906
• Molecular Formula: C35H42N2O9S
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(OCc2ccccc2)c1)O[C@H]1CO[C@H]2OCC[C@H]21
• InChI: InChI=1S/C35H42N2O9S/c38-32(31(20-25-10-3-1-4-11-25)36-35(39)45-33-24-44-34-30(33)18-19-42-34)22-37(46-27-14-7-8-15-27)47(40,41)29-17-9-16-28(21-29)43-23-26-12-5-2-6-13-26/h1-6,9-13,16-17,21,27,30-34,38H,7-8,14-15,18-20,22-24H2,(H,36,39)/t30-,31-,32+,33-,34+/m0/s1
• InChIKey: IOUUQXOISZZXRP-GYLADCCPSA-N
• XLogP: 4.59
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59787906) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(OCc2ccccc2)c1)O[C@H]1CO[C@H]2OCC[C@H]21.

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

The InChIKey is IOUUQXOISZZXRP-GYLADCCPSA-N. The full InChI is InChI=1S/C35H42N2O9S/c38-32(31(20-25-10-3-1-4-11-25)36-35(39)45-33-24-44-34-30(33)18-19-42-34)22-37(46-27-14-7-8-15-27)47(40,41)29-17-9-16-28(21-29)43-23-26-12-5-2-6-13-26/h1-6,9-13,16-17,21,27,30-34,38H,7-8,14-15,18-20,22-24H2,(H,36,39)/t30-,31-,32+,33-,34+/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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 666.79 g/mol, XLogP of 4.59, 14 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)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59787906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).