2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate

C23H35NO7S — CID 58259619

IUPAC2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1COC2OCCC12)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H35NO7S/c1-16(2)13-24(32(3,27)28)14-20(25)18(11-17-7-5-4-6-8-17)12-22(26)31-21-15-30-23-19(21)9-10-29-23/h4-8,16,18-21,23,25H,9-15H2,1-3H3/t18-,19?,20-,21?,23?/m1/s1
InChIKeyXZZWTSRCNAZZNY-USHRCEHFSA-N
MW469.60 g/mol
LogP1.82
Rot. Bonds11

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate (PubChem CID 58259619) has the molecular formula C23H35NO7S and a molecular weight of 469.60 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate.

Molecular Properties

Compound Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate
PubChem CID58259619
Molecular FormulaC23H35NO7S
Molecular Weight469.60 g/mol
Exact Mass469.21
IUPAC Name2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1COC2OCCC12)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H35NO7S/c1-16(2)13-24(32(3,27)28)14-20(25)18(11-17-7-5-4-6-8-17)12-22(26)31-21-15-30-23-19(21)9-10-29-23/h4-8,16,18-21,23,25H,9-15H2,1-3H3/t18-,19?,20-,21?,23?/m1/s1
InChIKeyXZZWTSRCNAZZNY-USHRCEHFSA-N
XLogP1.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate with MolForge

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Related Compounds

[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate
CID 160933510
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4R)-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-[(4-phenylmethoxyphenyl)methyl]pentanoate
CID 159899038
[(1S,6R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl] (4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 157405202
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4S)-3-[(4-formylphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 158384456
[(6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]pentanoate
CID 160652950
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 138631484
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10392741
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 5274616
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate;hydrate
CID 160878109
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;hydrate
CID 53259004
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;ethanol
CID 176519927

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate?
The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate (CID 58259619) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate.
What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate?
The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1COC2OCCC12)Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate?
The InChIKey is XZZWTSRCNAZZNY-USHRCEHFSA-N. The full InChI is InChI=1S/C23H35NO7S/c1-16(2)13-24(32(3,27)28)14-20(25)18(11-17-7-5-4-6-8-17)12-22(26)31-21-15-30-23-19(21)9-10-29-23/h4-8,16,18-21,23,25H,9-15H2,1-3H3/t18-,19?,20-,21?,23?/m1/s1.
What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate?
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate has a molecular weight of 469.60 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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 (3R,4S)-3-benzyl-4-hydroxy-5-[2-methylpropyl(methylsulfonyl)amino]pentanoate is sourced from PubChem (CID 58259619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).