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

C23H35FN3O3+ — CID 23647726

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)CC2)cc1
InChIInChI=1S/C23H34FN3O3/c1-15(21(25)23(29)27-13-12-18(24)14-27)16-4-8-19(9-5-16)26(2)22(28)17-6-10-20(30-3)11-7-17/h6-7,10-11,15-16,18-19,21H,4-5,8-9,12-14,25H2,1-3H3/p+1/t15-,16?,18-,19?,21-/m0/s1
InChIKeyQXRZIGRCUPNJAY-ZCPDAEIISA-O
MW420.55 g/mol
LogP2.14
Rot. Bonds6

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

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium (PubChem CID 23647726) has the molecular formula C23H35FN3O3+ and a molecular weight of 420.55 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium
PubChem CID23647726
Molecular FormulaC23H35FN3O3+
Molecular Weight420.55 g/mol
Exact Mass420.27
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium
SMILESCOc1ccc(C(=O)N(C)C2CCC([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)CC2)cc1
InChIInChI=1S/C23H34FN3O3/c1-15(21(25)23(29)27-13-12-18(24)14-27)16-4-8-19(9-5-16)26(2)22(28)17-6-10-20(30-3)11-7-17/h6-7,10-11,15-16,18-19,21H,4-5,8-9,12-14,25H2,1-3H3/p+1/t15-,16?,18-,19?,21-/m0/s1
InChIKeyQXRZIGRCUPNJAY-ZCPDAEIISA-O
XLogP2.14
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
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)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium (CID 23647726) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium is COc1ccc(C(=O)N(C)C2CCC([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)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium?
The InChIKey is QXRZIGRCUPNJAY-ZCPDAEIISA-O. The full InChI is InChI=1S/C23H34FN3O3/c1-15(21(25)23(29)27-13-12-18(24)14-27)16-4-8-19(9-5-16)26(2)22(28)17-6-10-20(30-3)11-7-17/h6-7,10-11,15-16,18-19,21H,4-5,8-9,12-14,25H2,1-3H3/p+1/t15-,16?,18-,19?,21-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(4-methoxybenzoyl)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium has a molecular weight of 420.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 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)-methylamino]cyclohexyl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 23647726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).