(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one

C33H45N5O5S — CID 142167728

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)CCc2ccc(C)cc2)CC1.CNC(=O)[C@H](Cc1cnc[nH]1)NS(C)(=O)=O
InChIInChI=1S/C25H31NO2.C8H14N4O3S/c1-3-7-23(27)25(22-8-5-4-6-9-22)16-18-26(19-17-25)24(28)15-14-21-12-10-20(2)11-13-21;1-9-8(13)7(12-16(2,14)15)3-6-4-10-5-11-6/h4-6,8-13H,3,7,14-19H2,1-2H3;4-5,7,12H,3H2,1-2H3,(H,9,13)(H,10,11)/t;7-/m.0/s1
InChIKeyFMFSFHPJDCOJCQ-ZLTKDMPESA-N
MW623.82 g/mol
LogP3.47
Rot. Bonds12

About (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one

(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one (PubChem CID 142167728) has the molecular formula C33H45N5O5S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one
PubChem CID142167728
Molecular FormulaC33H45N5O5S
Molecular Weight623.82 g/mol
Exact Mass623.31
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)CCc2ccc(C)cc2)CC1.CNC(=O)[C@H](Cc1cnc[nH]1)NS(C)(=O)=O
InChIInChI=1S/C25H31NO2.C8H14N4O3S/c1-3-7-23(27)25(22-8-5-4-6-9-22)16-18-26(19-17-25)24(28)15-14-21-12-10-20(2)11-13-21;1-9-8(13)7(12-16(2,14)15)3-6-4-10-5-11-6/h4-6,8-13H,3,7,14-19H2,1-2H3;4-5,7,12H,3H2,1-2H3,(H,9,13)(H,10,11)/t;7-/m.0/s1
InChIKeyFMFSFHPJDCOJCQ-ZLTKDMPESA-N
XLogP3.47
TPSA141.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.82
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one with MolForge

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Related Compounds

(2S)-N-[(2S)-1-(4-butanoyl-4-phenylcyclohexyl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)propanamide
CID 11467720
2-acetamido-N-[1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 21303292
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
N-[3-(4-butanoyl-4-phenylpiperidin-1-yl)-3-oxopropyl]-4-phenylbenzamide
CID 10005478
1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168142
1-(1-hydroxy-4-phenylpiperidin-4-yl)butan-1-one
CID 91605385
1-[3-(4-fluorophenyl)propanoyl]-N-methyl-4-phenyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 23600333
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
(3S)-4-(1H-imidazol-5-yl)-3-methyl-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 129208407
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one (CID 142167728) is (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one is CCCC(=O)C1(c2ccccc2)CCN(C(=O)CCc2ccc(C)cc2)CC1.CNC(=O)[C@H](Cc1cnc[nH]1)NS(C)(=O)=O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one?
The InChIKey is FMFSFHPJDCOJCQ-ZLTKDMPESA-N. The full InChI is InChI=1S/C25H31NO2.C8H14N4O3S/c1-3-7-23(27)25(22-8-5-4-6-9-22)16-18-26(19-17-25)24(28)15-14-21-12-10-20(2)11-13-21;1-9-8(13)7(12-16(2,14)15)3-6-4-10-5-11-6/h4-6,8-13H,3,7,14-19H2,1-2H3;4-5,7,12H,3H2,1-2H3,(H,9,13)(H,10,11)/t;7-/m.0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one?
(2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one has a molecular weight of 623.82 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(methanesulfonamido)-N-methylpropanamide;1-[1-[3-(4-methylphenyl)propanoyl]-4-phenylpiperidin-4-yl]butan-1-one is sourced from PubChem (CID 142167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).