(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H33FN4O4 — CID 165139416

IUPAC(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(CC(N)=O)CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H33FN4O4/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(36)23-13-22(28)14-32(23)25(35)16-31(18(3)33)15-24(29)34/h4-12,17,22-23,26H,13-16H2,1-3H3,(H2,29,34)(H,30,36)/t22-,23+,26+/m1/s1
InChIKeyFFNOFOFFWVKILE-UMFSSWHCSA-N
MW496.58 g/mol
LogP2.29
Rot. Bonds9

About (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139416) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139416
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(CC(N)=O)CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H33FN4O4/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(36)23-13-22(28)14-32(23)25(35)16-31(18(3)33)15-24(29)34/h4-12,17,22-23,26H,13-16H2,1-3H3,(H2,29,34)(H,30,36)/t22-,23+,26+/m1/s1
InChIKeyFFNOFOFFWVKILE-UMFSSWHCSA-N
XLogP2.29
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139416) is (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N(CC(N)=O)CC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FFNOFOFFWVKILE-UMFSSWHCSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(36)23-13-22(28)14-32(23)25(35)16-31(18(3)33)15-24(29)34/h4-12,17,22-23,26H,13-16H2,1-3H3,(H2,29,34)(H,30,36)/t22-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[acetyl-(2-amino-2-oxoethyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).