N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide

C20H26N4O2 — CID 164626412

IUPACN-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C20H26N4O2/c1-15(23-18(25)11-5-9-16-7-3-2-4-8-16)20(26)24-14-6-10-17(24)19-21-12-13-22-19/h2-4,7-8,12-13,15,17H,5-6,9-11,14H2,1H3,(H,21,22)(H,23,25)/t15-,17-/m0/s1
InChIKeyZUMRDUIEPXGSQY-RDJZCZTQSA-N
MW354.45 g/mol
LogP2.60
Rot. Bonds7

About N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide

N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 164626412) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide
PubChem CID164626412
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide
SMILESC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIInChI=1S/C20H26N4O2/c1-15(23-18(25)11-5-9-16-7-3-2-4-8-16)20(26)24-14-6-10-17(24)19-21-12-13-22-19/h2-4,7-8,12-13,15,17H,5-6,9-11,14H2,1H3,(H,21,22)(H,23,25)/t15-,17-/m0/s1
InChIKeyZUMRDUIEPXGSQY-RDJZCZTQSA-N
XLogP2.60
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 164626412) is N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide is C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc[nH]1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide?
The InChIKey is ZUMRDUIEPXGSQY-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15(23-18(25)11-5-9-16-7-3-2-4-8-16)20(26)24-14-6-10-17(24)19-21-12-13-22-19/h2-4,7-8,12-13,15,17H,5-6,9-11,14H2,1H3,(H,21,22)(H,23,25)/t15-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide?
N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 354.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 164626412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).