(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C30H36FN5O3 — CID 163300589

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C30H36FN5O3/c1-18(19-9-11-20(12-10-19)23-7-5-6-8-24(23)31)32-28(38)26-15-22(37)16-35(26)29(39)27(30(2,3)4)36-17-25(33-34-36)21-13-14-21/h5-12,17-18,21-22,26-27,37H,13-16H2,1-4H3,(H,32,38)/t18-,22+,26-,27+/m0/s1
InChIKeyZFCNGNWGQZFKMX-ICTPLHBVSA-N
MW533.65 g/mol
LogP4.39
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163300589) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163300589
Molecular FormulaC30H36FN5O3
Molecular Weight533.65 g/mol
Exact Mass533.28
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C30H36FN5O3/c1-18(19-9-11-20(12-10-19)23-7-5-6-8-24(23)31)32-28(38)26-15-22(37)16-35(26)29(39)27(30(2,3)4)36-17-25(33-34-36)21-13-14-21/h5-12,17-18,21-22,26-27,37H,13-16H2,1-4H3,(H,32,38)/t18-,22+,26-,27+/m0/s1
InChIKeyZFCNGNWGQZFKMX-ICTPLHBVSA-N
XLogP4.39
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

WO2022103411, Example S10
CID 163300687
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S9
CID 164607739
WO2022103411, Example S31
CID 164607744
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[4-(4-phenylphenyl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid
CID 44449415
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S43
CID 163300703
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138556
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977
(2S,4R)-1-[2-[5-[(dimethylamino)methyl]triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139230

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163300589) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ZFCNGNWGQZFKMX-ICTPLHBVSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-18(19-9-11-20(12-10-19)23-7-5-6-8-24(23)31)32-28(38)26-15-22(37)16-35(26)29(39)27(30(2,3)4)36-17-25(33-34-36)21-13-14-21/h5-12,17-18,21-22,26-27,37H,13-16H2,1-4H3,(H,32,38)/t18-,22+,26-,27+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163300589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).