2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C41H51N5O10S — CID 59973870

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973870) has the molecular formula C41H51N5O10S and a molecular weight of 805.95 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59973870
• Molecular Formula: C41H51N5O10S
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.34
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(CCCCC/N=C(\NC#N)Oc1ccccc1)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C41H51N5O10S/c1-41(2,19-10-5-11-20-43-39(44-27-42)55-30-14-8-4-9-15-30)26-46(57(49,50)31-16-17-35-36(23-31)54-28-53-35)24-34(47)33(22-29-12-6-3-7-13-29)45-40(48)56-37-25-52-38-32(37)18-21-51-38/h3-4,6-9,12-17,23,32-34,37-38,47H,5,10-11,18-22,24-26,28H2,1-2H3,(H,43,44)(H,45,48)/t32?,33-,34?,37?,38?/m0/s1
• InChIKey: UZWXYRYWRDRVBF-YCZRSSAJSA-N
• XLogP: 4.96
• TPSA: 190.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973870) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(CCCCC/N=C(\NC#N)Oc1ccccc1)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is UZWXYRYWRDRVBF-YCZRSSAJSA-N. The full InChI is InChI=1S/C41H51N5O10S/c1-41(2,19-10-5-11-20-43-39(44-27-42)55-30-14-8-4-9-15-30)26-46(57(49,50)31-16-17-35-36(23-31)54-28-53-35)24-34(47)33(22-29-12-6-3-7-13-29)45-40(48)56-37-25-52-38-32(37)18-21-51-38/h3-4,6-9,12-17,23,32-34,37-38,47H,5,10-11,18-22,24-26,28H2,1-2H3,(H,43,44)(H,45,48)/t32?,33-,34?,37?,38?/m0/s1.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 805.95 g/mol, XLogP of 4.96, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).