(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide

C29H38FN5O2 — CID 67403301

IUPAC(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C29H38FN5O2/c1-29(2,3)26(35(18-23(30)16-31)28(37)33-15-14-24(36)19-33)27-32-25(22-12-8-5-9-13-22)20-34(27)17-21-10-6-4-7-11-21/h4-13,20,23-24,26,36H,14-19,31H2,1-3H3/t23-,24+,26-/m0/s1
InChIKeyUBUFNHIDNFICAK-GSLIJJQTSA-N
MW507.65 g/mol
LogP4.47
Rot. Bonds8

About (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 67403301) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID67403301
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC Name(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)N1CC[C@@H](O)C1
InChIInChI=1S/C29H38FN5O2/c1-29(2,3)26(35(18-23(30)16-31)28(37)33-15-14-24(36)19-33)27-32-25(22-12-8-5-9-13-22)20-34(27)17-21-10-6-4-7-11-21/h4-13,20,23-24,26,36H,14-19,31H2,1-3H3/t23-,24+,26-/m0/s1
InChIKeyUBUFNHIDNFICAK-GSLIJJQTSA-N
XLogP4.47
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide (CID 67403301) is (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide is CC(C)(C)[C@H](c1nc(-c2ccccc2)cn1Cc1ccccc1)N(C[C@@H](F)CN)C(=O)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is UBUFNHIDNFICAK-GSLIJJQTSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-29(2,3)26(35(18-23(30)16-31)28(37)33-15-14-24(36)19-33)27-32-25(22-12-8-5-9-13-22)20-34(27)17-21-10-6-4-7-11-21/h4-13,20,23-24,26,36H,14-19,31H2,1-3H3/t23-,24+,26-/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide?
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 67403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).