[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

C34H47NO8S — CID 159755788

IUPAC[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2CCCC3O[C@H]4OCCC[C@H]4C23)Cc2ccccc2)cc1
InChIInChI=1S/C34H47NO8S/c1-23(2)21-35(44(38,39)27-16-14-26(40-3)15-17-27)22-29(36)25(19-24-9-5-4-6-10-24)20-32(37)42-30-12-7-13-31-33(30)28-11-8-18-41-34(28)43-31/h4-6,9-10,14-17,23,25,28-31,33-34,36H,7-8,11-13,18-22H2,1-3H3/t25-,28+,29-,30?,31?,33?,34-/m1/s1
InChIKeyNEFXHWCGARNGCL-MWCPXQMGSA-N
MW629.82 g/mol
LogP4.82
Rot. Bonds13

About [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate

[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (PubChem CID 159755788) has the molecular formula C34H47NO8S and a molecular weight of 629.82 g/mol. Its IUPAC name is [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.

Molecular Properties

Compound Name[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
PubChem CID159755788
Molecular FormulaC34H47NO8S
Molecular Weight629.82 g/mol
Exact Mass629.30
IUPAC Name[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2CCCC3O[C@H]4OCCC[C@H]4C23)Cc2ccccc2)cc1
InChIInChI=1S/C34H47NO8S/c1-23(2)21-35(44(38,39)27-16-14-26(40-3)15-17-27)22-29(36)25(19-24-9-5-4-6-10-24)20-32(37)42-30-12-7-13-31-33(30)28-11-8-18-41-34(28)43-31/h4-6,9-10,14-17,23,25,28-31,33-34,36H,7-8,11-13,18-22H2,1-3H3/t25-,28+,29-,30?,31?,33?,34-/m1/s1
InChIKeyNEFXHWCGARNGCL-MWCPXQMGSA-N
XLogP4.82
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate with MolForge

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Related Compounds

[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 152926090
[(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
[(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
[(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
(2-oxo-3,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrol-7-yl) (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 58271278
[(1R,2R,6S,8S,12R)-5,7,10-trioxatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 73292867
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 118039612
[(1S,2S,6R,8R,12S)-10,10-dioxo-5,7-dioxa-10λ6-thiatricyclo[6.4.0.02,6]dodecan-12-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 73293033
[(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
[(1R,2R,6R,8R,10R)-3,7,9-trioxatricyclo[6.3.0.02,6]undecan-10-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 56929731
2-[2-[[4-[(2S,3R)-2-[[(3aS,4aR,8S,8aR,8bR)-1,2,3a,4a,5,6,7,8,8a,8b-decahydrofuro[2,3-b][1]benzofuran-8-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403742

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The IUPAC name of [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate (CID 159755788) is [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate.
What is the SMILES notation for [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The canonical SMILES for [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](CC(=O)OC2CCCC3O[C@H]4OCCC[C@H]4C23)Cc2ccccc2)cc1.
What is the InChIKey of [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
The InChIKey is NEFXHWCGARNGCL-MWCPXQMGSA-N. The full InChI is InChI=1S/C34H47NO8S/c1-23(2)21-35(44(38,39)27-16-14-26(40-3)15-17-27)22-29(36)25(19-24-9-5-4-6-10-24)20-32(37)42-30-12-7-13-31-33(30)28-11-8-18-41-34(28)43-31/h4-6,9-10,14-17,23,25,28-31,33-34,36H,7-8,11-13,18-22H2,1-3H3/t25-,28+,29-,30?,31?,33?,34-/m1/s1.
What are the key properties of [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate?
[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate has a molecular weight of 629.82 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate is sourced from PubChem (CID 159755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).