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(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C24H31N7O4 — CID 146150988

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

IUPAC(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2c(N)noc2c1)n1cc(C2CC2)nn1
InChIInChI=1S/C24H31N7O4/c1-24(2,3)20(31-12-17(27-29-31)14-5-6-14)23(34)30-11-15(32)9-18(30)22(33)26-10-13-4-7-16-19(8-13)35-28-21(16)25/h4,7-8,12,14-15,18,20,32H,5-6,9-11H2,1-3H3,(H2,25,28)(H,26,33)/t15-,18+,20-/m1/s1
InChIKeyGGPVEFAQMMYHHP-MOXGXCLJSA-N
MW481.56 g/mol
LogP1.74
Rot. Bonds6

About (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146150988) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146150988
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Name(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2c(N)noc2c1)n1cc(C2CC2)nn1
InChIInChI=1S/C24H31N7O4/c1-24(2,3)20(31-12-17(27-29-31)14-5-6-14)23(34)30-11-15(32)9-18(30)22(33)26-10-13-4-7-16-19(8-13)35-28-21(16)25/h4,7-8,12,14-15,18,20,32H,5-6,9-11H2,1-3H3,(H2,25,28)(H,26,33)/t15-,18+,20-/m1/s1
InChIKeyGGPVEFAQMMYHHP-MOXGXCLJSA-N
XLogP1.74
TPSA152.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146150988) is (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc2c(N)noc2c1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GGPVEFAQMMYHHP-MOXGXCLJSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-24(2,3)20(31-12-17(27-29-31)14-5-6-14)23(34)30-11-15(32)9-18(30)22(33)26-10-13-4-7-16-19(8-13)35-28-21(16)25/h4,7-8,12,14-15,18,20,32H,5-6,9-11H2,1-3H3,(H2,25,28)(H,26,33)/t15-,18+,20-/m1/s1.
What are the key properties of (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146150988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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