[(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

C29H40N2O6S — CID 160933050

IUPAC[(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
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@@H]1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H40N2O6S/c1-20(2)18-31(38(34,35)26-10-8-24(30)9-11-26)19-27(32)23(14-21-6-4-3-5-7-21)16-29(33)37-25-15-22-12-13-36-28(22)17-25/h3-11,20,22-23,25,27-28,32H,12-19,30H2,1-2H3/t22?,23-,25-,27-,28-/m1/s1
InChIKeyYDURAHQYXKIVQP-FSNVVORFSA-N
MW544.71 g/mol
LogP3.64
Rot. Bonds12

About [(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

[(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 (PubChem CID 160933050) has the molecular formula C29H40N2O6S and a molecular weight of 544.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160933050
Molecular FormulaC29H40N2O6S
Molecular Weight544.71 g/mol
Exact Mass544.26
IUPAC Name[(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
SMILESCC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@@H]1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H40N2O6S/c1-20(2)18-31(38(34,35)26-10-8-24(30)9-11-26)19-27(32)23(14-21-6-4-3-5-7-21)16-29(33)37-25-15-22-12-13-36-28(22)17-25/h3-11,20,22-23,25,27-28,32H,12-19,30H2,1-2H3/t22?,23-,25-,27-,28-/m1/s1
InChIKeyYDURAHQYXKIVQP-FSNVVORFSA-N
XLogP3.64
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 53.64
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

[(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
[(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)-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
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
CID 58492175
[(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
[(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
[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
CID 70028589
[(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
[(3R,3aR,5R,6aR)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53466068
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
3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl (3R,4S)-5-[(4-aminophenyl)sulfonyl-[(1-methylazetidin-3-yl)methyl]amino]-3-benzyl-4-hydroxypentanoate
CID 159882799

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)CN(C[C@@H](O)[C@@H](CC(=O)O[C@@H]1CC2CCO[C@@H]2C1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of [(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?
The InChIKey is YDURAHQYXKIVQP-FSNVVORFSA-N. The full InChI is InChI=1S/C29H40N2O6S/c1-20(2)18-31(38(34,35)26-10-8-24(30)9-11-26)19-27(32)23(14-21-6-4-3-5-7-21)16-29(33)37-25-15-22-12-13-36-28(22)17-25/h3-11,20,22-23,25,27-28,32H,12-19,30H2,1-2H3/t22?,23-,25-,27-,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 544.71 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160933050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).