[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C24H29F2N4O3+ — CID 23647700

IUPAC[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H28F2N4O3/c1-28(2)23(32)20(21(27)24(33)30-13-12-18(26)14-30)15-6-10-19(11-7-15)29(3)22(31)16-4-8-17(25)9-5-16/h4-11,18,20-21H,12-14,27H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyGTZAZIIVRFDGTH-JBACZVJFSA-O
MW459.52 g/mol
LogP1.46
Rot. Bonds6

About [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647700) has the molecular formula C24H29F2N4O3+ and a molecular weight of 459.52 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647700
Molecular FormulaC24H29F2N4O3+
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C24H28F2N4O3/c1-28(2)23(32)20(21(27)24(33)30-13-12-18(26)14-30)15-6-10-19(11-7-15)29(3)22(31)16-4-8-17(25)9-5-16/h4-11,18,20-21H,12-14,27H2,1-3H3/p+1/t18-,20-,21-/m0/s1
InChIKeyGTZAZIIVRFDGTH-JBACZVJFSA-O
XLogP1.46
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 23647700) is [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(N(C)C(=O)c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is GTZAZIIVRFDGTH-JBACZVJFSA-O. The full InChI is InChI=1S/C24H28F2N4O3/c1-28(2)23(32)20(21(27)24(33)30-13-12-18(26)14-30)15-6-10-19(11-7-15)29(3)22(31)16-4-8-17(25)9-5-16/h4-11,18,20-21H,12-14,27H2,1-3H3/p+1/t18-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 459.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-3-[4-[(4-fluorobenzoyl)-methylamino]phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).