(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H32FN5O4 — CID 165138603

IUPAC(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCc1nnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C28H32FN5O4/c1-17(2)19-9-11-21(12-10-19)27(20-7-5-4-6-8-20)31-28(37)23-13-22(29)16-34(23)26(36)14-24-32-33-25(38-24)15-30-18(3)35/h4-12,17,22-23,27H,13-16H2,1-3H3,(H,30,35)(H,31,37)/t22-,23+,27+/m1/s1
InChIKeyFCAMXAPFBUAVQE-KHVXQDHOSA-N
MW521.59 g/mol
LogP3.22
Rot. Bonds9

About (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138603) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138603
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Name(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)NCc1nnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)o1
InChIInChI=1S/C28H32FN5O4/c1-17(2)19-9-11-21(12-10-19)27(20-7-5-4-6-8-20)31-28(37)23-13-22(29)16-34(23)26(36)14-24-32-33-25(38-24)15-30-18(3)35/h4-12,17,22-23,27H,13-16H2,1-3H3,(H,30,35)(H,31,37)/t22-,23+,27+/m1/s1
InChIKeyFCAMXAPFBUAVQE-KHVXQDHOSA-N
XLogP3.22
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138603) is (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)NCc1nnc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)o1.
What is the InChIKey of (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is FCAMXAPFBUAVQE-KHVXQDHOSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-17(2)19-9-11-21(12-10-19)27(20-7-5-4-6-8-20)31-28(37)23-13-22(29)16-34(23)26(36)14-24-32-33-25(38-24)15-30-18(3)35/h4-12,17,22-23,27H,13-16H2,1-3H3,(H,30,35)(H,31,37)/t22-,23+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[5-(acetamidomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).