[(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

C30H40FN3O8S — CID 158992424

IUPAC[(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
SMILESCC(C)(C)OC(=O)NN(C[C@@H](O)[C@@H](CC(=O)OC1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C30H40FN3O8S/c1-30(2,3)42-29(37)33-34(43(38,39)23-9-10-24(31)25(32)17-23)18-26(35)21(13-19-7-5-4-6-8-19)15-28(36)41-22-14-20-11-12-40-27(20)16-22/h4-10,17,20-22,26-27,35H,11-16,18,32H2,1-3H3,(H,33,37)/t20?,21-,22?,26-,27-/m1/s1
InChIKeyJQIDDSAWJSXPTL-OTOKDAMPSA-N
MW621.73 g/mol
LogP3.56
Rot. Bonds11

About [(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

[(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 (PubChem CID 158992424) has the molecular formula C30H40FN3O8S and a molecular weight of 621.73 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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate
PubChem CID158992424
Molecular FormulaC30H40FN3O8S
Molecular Weight621.73 g/mol
Exact Mass621.25
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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate
SMILESCC(C)(C)OC(=O)NN(C[C@@H](O)[C@@H](CC(=O)OC1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C30H40FN3O8S/c1-30(2,3)42-29(37)33-34(43(38,39)23-9-10-24(31)25(32)17-23)18-26(35)21(13-19-7-5-4-6-8-19)15-28(36)41-22-14-20-11-12-40-27(20)16-22/h4-10,17,20-22,26-27,35H,11-16,18,32H2,1-3H3,(H,33,37)/t20?,21-,22?,26-,27-/m1/s1
InChIKeyJQIDDSAWJSXPTL-OTOKDAMPSA-N
XLogP3.56
TPSA157.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.73
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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)-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
[(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
tert-butyl N-[[(2R,3S)-3-[[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]carbamate
CID 58779306
[(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
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
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
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
CID 58492175
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2,2,2-trifluoroacetyl)amino]amino]-1-phenylbutan-2-yl]carbamate
CID 58779183

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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate (CID 158992424) is [(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.
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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate is CC(C)(C)OC(=O)NN(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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate?
The InChIKey is JQIDDSAWJSXPTL-OTOKDAMPSA-N. The full InChI is InChI=1S/C30H40FN3O8S/c1-30(2,3)42-29(37)33-34(43(38,39)23-9-10-24(31)25(32)17-23)18-26(35)21(13-19-7-5-4-6-8-19)15-28(36)41-22-14-20-11-12-40-27(20)16-22/h4-10,17,20-22,26-27,35H,11-16,18,32H2,1-3H3,(H,33,37)/t20?,21-,22?,26-,27-/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-methylpropan-2-yl)oxycarbonylamino]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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate has a molecular weight of 621.73 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylpropan-2-yl)oxycarbonylamino]amino]-3-benzyl-4-hydroxypentanoate is sourced from PubChem (CID 158992424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).