(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H34N6O4 — CID 164607739

IUPAC(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1
InChIInChI=1S/C28H34N6O4/c1-28(2,3)24(34-14-13-30-32-34)27(38)33-17-21(35)16-23(33)26(37)31-22(25(29)36)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,21-24,35H,15-17H2,1-3H3,(H2,29,36)(H,31,37)/t21-,22-,23+,24-/m1/s1
InChIKeySFONCPIWPDSZRH-JLLPCOHGSA-N
MW518.62 g/mol
LogP1.71
Rot. Bonds8

About (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 164607739) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID164607739
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1
InChIInChI=1S/C28H34N6O4/c1-28(2,3)24(34-14-13-30-32-34)27(38)33-17-21(35)16-23(33)26(37)31-22(25(29)36)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,21-24,35H,15-17H2,1-3H3,(H2,29,36)(H,31,37)/t21-,22-,23+,24-/m1/s1
InChIKeySFONCPIWPDSZRH-JLLPCOHGSA-N
XLogP1.71
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

WO2022103411, Example S10
CID 163300687
WO2022103411, Example S11
CID 163300723
WO2022103411, Example S31
CID 164607744
WO2022103411, Example S17
CID 163300628
WO2022103411, Example S16
CID 163300658
WO2022103411, Example S41
CID 163300589
WO2022103411, Example S43
CID 163300703
(2S,4R)-1-[(2S)-2-(1-adamantyl)-2-(4-cyclopropyltriazol-1-yl)acetyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300522
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4,5-dimethyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300533
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300568
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-cyclobutyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300673
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163300682

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 164607739) is (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1.
What is the InChIKey of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is SFONCPIWPDSZRH-JLLPCOHGSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-28(2,3)24(34-14-13-30-32-34)27(38)33-17-21(35)16-23(33)26(37)31-22(25(29)36)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,21-24,35H,15-17H2,1-3H3,(H2,29,36)(H,31,37)/t21-,22-,23+,24-/m1/s1.
What are the key properties of (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[(2S)-3,3-dimethyl-2-(triazol-1-yl)butanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 164607739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).