N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C29H35FN4O2 — CID 46195997

IUPACN-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35)/t26-/m1/s1
InChIKeyKGEFHBDCHMZYGR-AREMUKBSSA-N
MW490.62 g/mol
LogP4.57
Rot. Bonds12

About N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide

N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 46195997) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID46195997
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC NameN-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1
InChIInChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35)/t26-/m1/s1
InChIKeyKGEFHBDCHMZYGR-AREMUKBSSA-N
XLogP4.57
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 46195997) is N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCCCC1(c2ccccc2)CN(C(=O)[C@@H](Cc2ccccc2F)NC(=O)CCc2cnc[nH]2)C1.
What is the InChIKey of N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is KGEFHBDCHMZYGR-AREMUKBSSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-2-3-9-16-29(23-11-5-4-6-12-23)19-34(20-29)28(36)26(17-22-10-7-8-13-25(22)30)33-27(35)15-14-24-18-31-21-32-24/h4-8,10-13,18,21,26H,2-3,9,14-17,19-20H2,1H3,(H,31,32)(H,33,35)/t26-/m1/s1.
What are the key properties of N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 490.62 g/mol, XLogP of 4.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-(3-pentyl-3-phenylazetidin-1-yl)propan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 46195997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).