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

C27H33N3O6S — CID 59973763

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973763) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59973763
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(SN(CCC#N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
• InChI: InChI=1S/C27H33N3O6S/c1-33-20-8-10-21(11-9-20)37-30(14-5-13-28)17-24(31)23(16-19-6-3-2-4-7-19)29-27(32)36-25-18-35-26-22(25)12-15-34-26/h2-4,6-11,22-26,31H,5,12,14-18H2,1H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
• InChIKey: XVYRSZQYXZEJBA-HEXNFIEUSA-N
• XLogP: 3.38
• TPSA: 113.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973763) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(SN(CCC#N)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)-4-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is XVYRSZQYXZEJBA-HEXNFIEUSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-33-20-8-10-21(11-9-20)37-30(14-5-13-28)17-24(31)23(16-19-6-3-2-4-7-19)29-27(32)36-25-18-35-26-22(25)12-15-34-26/h2-4,6-11,22-26,31H,5,12,14-18H2,1H3,(H,29,32)/t22-,23-,24+,25-,26+/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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 527.64 g/mol, XLogP of 3.38, 12 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-[2-cyanoethyl-(4-methoxyphenyl)sulfanylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).