[(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

C36H45NO9S — CID 159899038

IUPAC[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](CC(=O)OC2CO[C@H]3OCCC23)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H45NO9S/c1-25(2)21-37(47(40,41)31-15-13-29(42-3)14-16-31)22-33(38)28(20-35(39)46-34-24-45-36-32(34)17-18-43-36)19-26-9-11-30(12-10-26)44-23-27-7-5-4-6-8-27/h4-16,25,28,32-34,36,38H,17-24H2,1-3H3/t28-,32?,33+,34?,36-/m1/s1
InChIKeyNVSGJTOLZNREOL-UPCMHDJVSA-N
MW667.82 g/mol
LogP4.84
Rot. Bonds16

About [(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

[(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 (PubChem CID 159899038) has the molecular formula C36H45NO9S and a molecular weight of 667.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159899038
Molecular FormulaC36H45NO9S
Molecular Weight667.82 g/mol
Exact Mass667.28
IUPAC Name[(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
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](CC(=O)OC2CO[C@H]3OCCC23)Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H45NO9S/c1-25(2)21-37(47(40,41)31-15-13-29(42-3)14-16-31)22-33(38)28(20-35(39)46-34-24-45-36-32(34)17-18-43-36)19-26-9-11-30(12-10-26)44-23-27-7-5-4-6-8-27/h4-16,25,28,32-34,36,38H,17-24H2,1-3H3/t28-,32?,33+,34?,36-/m1/s1
InChIKeyNVSGJTOLZNREOL-UPCMHDJVSA-N
XLogP4.84
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,4S)-3-benzyl-4-hydroxy-5-[[4-[(E)-3-hydroxyprop-1-enyl]phenyl]sulfonyl-(2-methylpropyl)amino]pentanoate
CID 160933510
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
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
[(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
(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
[(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
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 59997272
[(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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 20774201

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@@H](CC(=O)OC2CO[C@H]3OCCC23)Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is NVSGJTOLZNREOL-UPCMHDJVSA-N. The full InChI is InChI=1S/C36H45NO9S/c1-25(2)21-37(47(40,41)31-15-13-29(42-3)14-16-31)22-33(38)28(20-35(39)46-34-24-45-36-32(34)17-18-43-36)19-26-9-11-30(12-10-26)44-23-27-7-5-4-6-8-27/h4-16,25,28,32-34,36,38H,17-24H2,1-3H3/t28-,32?,33+,34?,36-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 667.82 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159899038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).