(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane

C25H40N2O3 — CID 176681493

IUPAC(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
SMILESCCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O
InChIInChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1
InChIKeyMDAXNPLPXFJRGE-MFASIEQFSA-N
MW416.61 g/mol
LogP4.89
Rot. Bonds6

About (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane

(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane (PubChem CID 176681493) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
PubChem CID176681493
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
SMILESCCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O
InChIInChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1
InChIKeyMDAXNPLPXFJRGE-MFASIEQFSA-N
XLogP4.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 176681367
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
CID 176681428
(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 176681484
(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528
(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 176681520
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045
3-amino-3-(2-methoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116850073
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
1,5-dicyclopentyl-1,5-bis(2-methoxyphenyl)pentan-3-one
CID 73011662

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The IUPAC name of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane (CID 176681493) is (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane.
What is the SMILES notation for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The canonical SMILES for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane is CCC.COc1ccccc1[C@@H](N)CC(=O)N1CC(C2CCCCC2)C[C@H]1C(C)=O.
What is the InChIKey of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
The InChIKey is MDAXNPLPXFJRGE-MFASIEQFSA-N. The full InChI is InChI=1S/C22H32N2O3.C3H8/c1-15(25)20-12-17(16-8-4-3-5-9-16)14-24(20)22(26)13-19(23)18-10-6-7-11-21(18)27-2;1-3-2/h6-7,10-11,16-17,19-20H,3-5,8-9,12-14,23H2,1-2H3;3H2,1-2H3/t17?,19-,20-;/m0./s1.
What are the key properties of (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane?
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane has a molecular weight of 416.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane is sourced from PubChem (CID 176681493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).