(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide

C19H33FN4O3 — CID 11574541

IUPAC(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)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/t13?,14-,15?,16-,17-/m0/s1
InChIKeyMJMKUVXOMGIKHO-LZYVMWMOSA-N
MW384.50 g/mol
LogP0.63
Rot. Bonds5

About (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide

(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 11574541) has the molecular formula C19H33FN4O3 and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID11574541
Molecular FormulaC19H33FN4O3
Molecular Weight384.50 g/mol
Exact Mass384.25
IUPAC Name(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)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/t13?,14-,15?,16-,17-/m0/s1
InChIKeyMJMKUVXOMGIKHO-LZYVMWMOSA-N
XLogP0.63
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(Trans-4-{(1s,2s)-2-Amino-3-[(3s)-3-Fluoropyrrolidin-1-Yl]-1-Methyl-3-Oxopropyl}cyclohexyl)-N-Methylacetamide
CID 16122596
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[4-(N-methylacetamido)cyclohexyl]-3-oxopropan-2-aminium
CID 23647728
Cyclohexylalanine derived inhibitor, 26
CID 23647729
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylacetamide;hydrochloride
CID 17748274
[(2S,3S)-3-[4-[acetyl(methyl)amino]cyclohexyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
CID 24916923
(2S)-2-[[(2S)-2-[(3R)-3-(3-cyclohexylpropylamino)-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44306586
N-((1S,4r)-4-((2S,3S)-3-amino-4-((S)-3-fluoropyrrolidin-1-yl)-4-oxobutan-2-yl)cyclohexyl)acetamide
CID 44433617
(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide;hydrochloride
CID 49797361
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylcyclopropanecarboxamide;hydrochloride
CID 49797362
Bacillamidin D
CID 139590720
(2S)-2-[[(2S)-2-[(3S)-3-(3-cyclohexylpropylamino)-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44306722
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-N-methylcyclopropanecarboxamide
CID 11515888

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (CID 11574541) is (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is CC(=O)N(C)C1CCC([C@H](C(=O)N(C)C)[C@H](N)C(=O)N2CC[C@H](F)C2)CC1.
What is the InChIKey of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is MJMKUVXOMGIKHO-LZYVMWMOSA-N. 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/t13?,14-,15?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
(2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 384.50 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 11574541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).