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(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

C30H36FN5O3 — CID 158350597

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1
InChIInChI=1S/C30H36FN5O3/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37)/t20-,21-,25-/m0/s1
InChIKeyRULYLZVDHGIXRW-WATLYSKOSA-N
MW533.65 g/mol
LogP4.22
Rot. Bonds9

About (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 158350597) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
PubChem CID158350597
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC Name(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1
InChIInChI=1S/C30H36FN5O3/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37)/t20-,21-,25-/m0/s1
InChIKeyRULYLZVDHGIXRW-WATLYSKOSA-N
XLogP4.22
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide (CID 158350597) is (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is Cc1ccc(-c2cnc([C@H](C)NC(=O)[C@H](CC(=O)N3CCCC[C@@H]3C)NC(=O)Cc3ccccc3)[nH]2)c(F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is RULYLZVDHGIXRW-WATLYSKOSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-19-12-13-23(24(31)15-19)26-18-32-29(35-26)21(3)33-30(39)25(17-28(38)36-14-8-7-9-20(36)2)34-27(37)16-22-10-5-4-6-11-22/h4-6,10-13,15,18,20-21,25H,7-9,14,16-17H2,1-3H3,(H,32,35)(H,33,39)(H,34,37)/t20-,21-,25-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 533.65 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2-fluoro-4-methylphenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-4-oxo-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 158350597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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