[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

C19H34FN4O3+ — CID 23647728

IUPAC[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C19H33FN4O3/c1-12(25)23(4)15-7-5-13(6-8-15)16(18(26)22(2)3)17(21)19(27)24-10-9-14(20)11-24/h13-17H,5-11,21H2,1-4H3/p+1/t13?,14-,15?,16-,17-/m0/s1
InChIKeyMJMKUVXOMGIKHO-LZYVMWMOSA-O
MW385.50 g/mol
LogP-0.09
Rot. Bonds5

About [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (PubChem CID 23647728) has the molecular formula C19H34FN4O3+ and a molecular weight of 385.50 g/mol. Its IUPAC name is [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
PubChem CID23647728
Molecular FormulaC19H34FN4O3+
Molecular Weight385.50 g/mol
Exact Mass385.26
IUPAC Name[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)CC1
InChIInChI=1S/C19H33FN4O3/c1-12(25)23(4)15-7-5-13(6-8-15)16(18(26)22(2)3)17(21)19(27)24-10-9-14(20)11-24/h13-17H,5-11,21H2,1-4H3/p+1/t13?,14-,15?,16-,17-/m0/s1
InChIKeyMJMKUVXOMGIKHO-LZYVMWMOSA-O
XLogP-0.09
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium (CID 23647728) is [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)CC1.
What is the InChIKey of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
The InChIKey is MJMKUVXOMGIKHO-LZYVMWMOSA-O. The full InChI is InChI=1S/C19H33FN4O3/c1-12(25)23(4)15-7-5-13(6-8-15)16(18(26)22(2)3)17(21)19(27)24-10-9-14(20)11-24/h13-17H,5-11,21H2,1-4H3/p+1/t13?,14-,15?,16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium has a molecular weight of 385.50 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 23647728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).