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

C19H33FN4O3 — CID 70329424

IUPAC(2S)-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(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-MWMRAWMSSA-N
MW384.50 g/mol
LogP0.63
Rot. Bonds5

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

(2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 70329424) has the molecular formula C19H33FN4O3 and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID70329424
Molecular FormulaC19H33FN4O3
Molecular Weight384.50 g/mol
Exact Mass384.25
IUPAC Name(2S)-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(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-MWMRAWMSSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of (2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide (CID 70329424) is (2S)-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)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for (2S)-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(N)C(=O)N2CC[C@H](F)C2)CC1.
What is the InChIKey of (2S)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is MJMKUVXOMGIKHO-MWMRAWMSSA-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)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
(2S)-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)-2-[4-[acetyl(methyl)amino]cyclohexyl]-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 70329424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).