[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate

C29H39FN2O6S — CID 162105006

IUPAC[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C29H39FN2O6S/c1-19(2)17-32(39(35,36)24-8-9-25(30)26(31)16-24)18-27(33)22(12-20-6-4-3-5-7-20)14-29(34)38-23-13-21-10-11-37-28(21)15-23/h3-9,16,19,21-23,27-28,33H,10-15,17-18,31H2,1-2H3/t21?,22-,23?,27-,28-/m1/s1
InChIKeyZFJPTHGALSPACU-SMGNZUDISA-N
MW562.70 g/mol
LogP3.78
Rot. Bonds12

About [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate

[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate (PubChem CID 162105006) has the molecular formula C29H39FN2O6S and a molecular weight of 562.70 g/mol. Its IUPAC name is [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate.

Molecular Properties

Compound Name[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
PubChem CID162105006
Molecular FormulaC29H39FN2O6S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Name[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C29H39FN2O6S/c1-19(2)17-32(39(35,36)24-8-9-25(30)26(31)16-24)18-27(33)22(12-20-6-4-3-5-7-20)14-29(34)38-23-13-21-10-11-37-28(21)15-23/h3-9,16,19,21-23,27-28,33H,10-15,17-18,31H2,1-2H3/t21?,22-,23?,27-,28-/m1/s1
InChIKeyZFJPTHGALSPACU-SMGNZUDISA-N
XLogP3.78
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(5R,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate
CID 160933050
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate
CID 158992424
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(5-amino-3-pyridinyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 58853129
[(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
[(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
[(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
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
CID 58492175
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
[(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
[(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
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
(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

Frequently Asked Questions

What is the IUPAC name of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate?
The IUPAC name of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate (CID 162105006) is [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate.
What is the SMILES notation for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate?
The canonical SMILES for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)OC1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate?
The InChIKey is ZFJPTHGALSPACU-SMGNZUDISA-N. The full InChI is InChI=1S/C29H39FN2O6S/c1-19(2)17-32(39(35,36)24-8-9-25(30)26(31)16-24)18-27(33)22(12-20-6-4-3-5-7-20)14-29(34)38-23-13-21-10-11-37-28(21)15-23/h3-9,16,19,21-23,27-28,33H,10-15,17-18,31H2,1-2H3/t21?,22-,23?,27-,28-/m1/s1.
What are the key properties of [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate?
[(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate has a molecular weight of 562.70 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] (3R,4S)-5-[(3-amino-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-hydroxypentanoate is sourced from PubChem (CID 162105006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).