(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C27H30FN3O3 — CID 165140340

IUPAC(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C)C)ccc1[C@@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1)c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-17(2)20-9-10-22(18(3)13-20)26(19-7-5-4-6-8-19)30-27(33)23-14-21(28)16-31(23)25(32)15-24-29-11-12-34-24/h4-13,17,21,23,26H,14-16H2,1-3H3,(H,30,33)/t21-,23+,26+/m1/s1
InChIKeyVEPSMTNCKBZGSZ-JJTGBXKASA-N
MW463.55 g/mol
LogP4.49
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165140340) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID165140340
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(C)C)ccc1[C@@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1)c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-17(2)20-9-10-22(18(3)13-20)26(19-7-5-4-6-8-19)30-27(33)23-14-21(28)16-31(23)25(32)15-24-29-11-12-34-24/h4-13,17,21,23,26H,14-16H2,1-3H3,(H,30,33)/t21-,23+,26+/m1/s1
InChIKeyVEPSMTNCKBZGSZ-JJTGBXKASA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165140340) is (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cc(C(C)C)ccc1[C@@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)Cc1ncco1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VEPSMTNCKBZGSZ-JJTGBXKASA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-17(2)20-9-10-22(18(3)13-20)26(19-7-5-4-6-8-19)30-27(33)23-14-21(28)16-31(23)25(32)15-24-29-11-12-34-24/h4-13,17,21,23,26H,14-16H2,1-3H3,(H,30,33)/t21-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(2-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).