[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium

C22H33FN3O3+ — CID 23647724

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(C(=O)NC2CCC([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)CC2)cc1
InChIInChI=1S/C22H32FN3O3/c1-14(20(24)22(28)26-12-11-17(23)13-26)15-3-7-18(8-4-15)25-21(27)16-5-9-19(29-2)10-6-16/h5-6,9-10,14-15,17-18,20H,3-4,7-8,11-13,24H2,1-2H3,(H,25,27)/p+1/t14-,15?,17-,18?,20-/m0/s1
InChIKeyGKHLQELQEMNVSS-FFYWTUKVSA-O
MW406.52 g/mol
LogP1.80
Rot. Bonds6

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium (PubChem CID 23647724) has the molecular formula C22H33FN3O3+ and a molecular weight of 406.52 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium
PubChem CID23647724
Molecular FormulaC22H33FN3O3+
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(C(=O)NC2CCC([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)CC2)cc1
InChIInChI=1S/C22H32FN3O3/c1-14(20(24)22(28)26-12-11-17(23)13-26)15-3-7-18(8-4-15)25-21(27)16-5-9-19(29-2)10-6-16/h5-6,9-10,14-15,17-18,20H,3-4,7-8,11-13,24H2,1-2H3,(H,25,27)/p+1/t14-,15?,17-,18?,20-/m0/s1
InChIKeyGKHLQELQEMNVSS-FFYWTUKVSA-O
XLogP1.80
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium (CID 23647724) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium is COc1ccc(C(=O)NC2CCC([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)CC2)cc1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The InChIKey is GKHLQELQEMNVSS-FFYWTUKVSA-O. The full InChI is InChI=1S/C22H32FN3O3/c1-14(20(24)22(28)26-12-11-17(23)13-26)15-3-7-18(8-4-15)25-21(27)16-5-9-19(29-2)10-6-16/h5-6,9-10,14-15,17-18,20H,3-4,7-8,11-13,24H2,1-2H3,(H,25,27)/p+1/t14-,15?,17-,18?,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium has a molecular weight of 406.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)amino]cyclohexyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).