(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H30FN3O3 — CID 165140144

IUPAC(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCc1nc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)co1
InChIInChI=1S/C27H30FN3O3/c1-4-24-29-22(16-34-24)27(33)31-15-21(28)14-23(31)26(32)30-25(19-8-6-5-7-9-19)20-12-10-18(11-13-20)17(2)3/h5-13,16-17,21,23,25H,4,14-15H2,1-3H3,(H,30,32)/t21-,23+,25+/m1/s1
InChIKeyNLVACSXNPGDWAL-VTZPFEBOSA-N
MW463.55 g/mol
LogP4.82
Rot. Bonds7

About (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140144) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140144
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCc1nc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)co1
InChIInChI=1S/C27H30FN3O3/c1-4-24-29-22(16-34-24)27(33)31-15-21(28)14-23(31)26(32)30-25(19-8-6-5-7-9-19)20-12-10-18(11-13-20)17(2)3/h5-13,16-17,21,23,25H,4,14-15H2,1-3H3,(H,30,32)/t21-,23+,25+/m1/s1
InChIKeyNLVACSXNPGDWAL-VTZPFEBOSA-N
XLogP4.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140144) is (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CCc1nc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)co1.
What is the InChIKey of (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NLVACSXNPGDWAL-VTZPFEBOSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-4-24-29-22(16-34-24)27(33)31-15-21(28)14-23(31)26(32)30-25(19-8-6-5-7-9-19)20-12-10-18(11-13-20)17(2)3/h5-13,16-17,21,23,25H,4,14-15H2,1-3H3,(H,30,32)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-ethyl-1,3-oxazole-4-carbonyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).