4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C27H27F3N2O4S — CID 71118215

IUPAC4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@]1(C2CC2)c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C27H27F3N2O4S/c28-27(29,30)37-18-12-8-16(9-13-18)25(36)32-21-6-2-1-4-19(21)26(17-10-11-17,20-5-3-7-22(20)32)31-23(33)14-15-24(34)35/h1-2,4,6,8-9,12-13,17,20,22H,3,5,7,10-11,14-15H2,(H,31,33)(H,34,35)/t20-,22+,26+/m0/s1
InChIKeyAQRIYDLREJOQKG-UNIVCBNLSA-N
MW532.58 g/mol
LogP5.71
Rot. Bonds7

About 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 71118215) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID71118215
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@]1(C2CC2)c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C27H27F3N2O4S/c28-27(29,30)37-18-12-8-16(9-13-18)25(36)32-21-6-2-1-4-19(21)26(17-10-11-17,20-5-3-7-22(20)32)31-23(33)14-15-24(34)35/h1-2,4,6,8-9,12-13,17,20,22H,3,5,7,10-11,14-15H2,(H,31,33)(H,34,35)/t20-,22+,26+/m0/s1
InChIKeyAQRIYDLREJOQKG-UNIVCBNLSA-N
XLogP5.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 71118215) is 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@]1(C2CC2)c2ccccc2N(C(=O)c2ccc(SC(F)(F)F)cc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is AQRIYDLREJOQKG-UNIVCBNLSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c28-27(29,30)37-18-12-8-16(9-13-18)25(36)32-21-6-2-1-4-19(21)26(17-10-11-17,20-5-3-7-22(20)32)31-23(33)14-15-24(34)35/h1-2,4,6,8-9,12-13,17,20,22H,3,5,7,10-11,14-15H2,(H,31,33)(H,34,35)/t20-,22+,26+/m0/s1.
What are the key properties of 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 532.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9S,9aS)-9-cyclopropyl-4-[4-(trifluoromethylsulfanyl)benzoyl]-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71118215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).