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1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C30H43N5O5 — CID 175466721

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

IUPAC1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C30H43N5O5/c1-5-40-23-10-8-21(9-11-23)30(12-14-39-15-13-30)19-31-27(37)25-16-22(36)17-34(25)28(38)26(29(2,3)4)35-18-24(32-33-35)20-6-7-20/h8-11,18,20,22,25-26,36H,5-7,12-17,19H2,1-4H3,(H,31,37)/t22?,25?,26-/m1/s1
InChIKeyNMRGVSRWOWNNQJ-TXDAUAKNSA-N
MW553.70 g/mol
LogP2.97
Rot. Bonds9

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 175466721) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID175466721
Molecular FormulaC30H43N5O5
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCOc1ccc(C2(CNC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCOCC2)cc1
InChIInChI=1S/C30H43N5O5/c1-5-40-23-10-8-21(9-11-23)30(12-14-39-15-13-30)19-31-27(37)25-16-22(36)17-34(25)28(38)26(29(2,3)4)35-18-24(32-33-35)20-6-7-20/h8-11,18,20,22,25-26,36H,5-7,12-17,19H2,1-4H3,(H,31,37)/t22?,25?,26-/m1/s1
InChIKeyNMRGVSRWOWNNQJ-TXDAUAKNSA-N
XLogP2.97
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 175466721) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CCOc1ccc(C2(CNC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCOCC2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NMRGVSRWOWNNQJ-TXDAUAKNSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-5-40-23-10-8-21(9-11-23)30(12-14-39-15-13-30)19-31-27(37)25-16-22(36)17-34(25)28(38)26(29(2,3)4)35-18-24(32-33-35)20-6-7-20/h8-11,18,20,22,25-26,36H,5-7,12-17,19H2,1-4H3,(H,31,37)/t22?,25?,26-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 553.70 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 175466721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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