3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

C28H27F8NO5S — CID 134491505

IUPAC3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC[C@@H]12
InChIInChI=1S/C28H27F8NO5S/c1-24(2,23(39)40)22(38)37-21-12-13-25(43(41,42)18-9-7-17(29)8-10-18)19-11-6-16(14-15(19)4-3-5-20(21)25)26(30,27(31,32)33)28(34,35)36/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,37,38)(H,39,40)/t20-,21+,25+/m0/s1
InChIKeyMMSKULCGPOGMTA-BPYKYCOYSA-N
MW641.58 g/mol
LogP6.13
Rot. Bonds6

About 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 134491505) has the molecular formula C28H27F8NO5S and a molecular weight of 641.58 g/mol. Its IUPAC name is 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID134491505
Molecular FormulaC28H27F8NO5S
Molecular Weight641.58 g/mol
Exact Mass641.15
IUPAC Name3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC[C@@H]12
InChIInChI=1S/C28H27F8NO5S/c1-24(2,23(39)40)22(38)37-21-12-13-25(43(41,42)18-9-7-17(29)8-10-18)19-11-6-16(14-15(19)4-3-5-20(21)25)26(30,27(31,32)33)28(34,35)36/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,37,38)(H,39,40)/t20-,21+,25+/m0/s1
InChIKeyMMSKULCGPOGMTA-BPYKYCOYSA-N
XLogP6.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Related Compounds

N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-2-methylpropanamide
CID 134491519
(2R)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-amino-3-hydroxy-3-methylbutanamide
CID 134491422
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-sulfamoylpiperidine-4-carboxamide
CID 134491424
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-2-(4-hydroxyoxan-4-yl)acetamide
CID 134510923
(2R,4S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-4-hydroxy-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 164631775
(3S)-N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 134491468
N-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1,1-dioxothian-4-amine
CID 164616982
1-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]ethanamine
CID 134510911
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-[3-(methanesulfonamido)cyclobutyl]-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134491533
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488323

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 134491505) is 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC[C@@H]12.
What is the InChIKey of 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is MMSKULCGPOGMTA-BPYKYCOYSA-N. The full InChI is InChI=1S/C28H27F8NO5S/c1-24(2,23(39)40)22(38)37-21-12-13-25(43(41,42)18-9-7-17(29)8-10-18)19-11-6-16(14-15(19)4-3-5-20(21)25)26(30,27(31,32)33)28(34,35)36/h6-11,14,20-21H,3-5,12-13H2,1-2H3,(H,37,38)(H,39,40)/t20-,21+,25+/m0/s1.
What are the key properties of 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 641.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aS,10bS)-10b-(4-fluorophenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 134491505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).