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

C27H30FN3O2S — CID 165138342

IUPAC(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C27H30FN3O2S/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(33)24-13-22(28)16-31(24)25(32)14-23-15-29-18(3)34-23/h4-12,15,17,22,24,26H,13-14,16H2,1-3H3,(H,30,33)/t22-,24+,26+/m1/s1
InChIKeyLRUWSSUAVQSYMO-CWDLOFLHSA-N
MW479.62 g/mol
LogP4.96
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138342) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138342
Molecular FormulaC27H30FN3O2S
Molecular Weight479.62 g/mol
Exact Mass479.20
IUPAC Name(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C27H30FN3O2S/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(33)24-13-22(28)16-31(24)25(32)14-23-15-29-18(3)34-23/h4-12,15,17,22,24,26H,13-14,16H2,1-3H3,(H,30,33)/t22-,24+,26+/m1/s1
InChIKeyLRUWSSUAVQSYMO-CWDLOFLHSA-N
XLogP4.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.96
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-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138342) is (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ncc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)s1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LRUWSSUAVQSYMO-CWDLOFLHSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-17(2)19-9-11-21(12-10-19)26(20-7-5-4-6-8-20)30-27(33)24-13-22(28)16-31(24)25(32)14-23-15-29-18(3)34-23/h4-12,15,17,22,24,26H,13-14,16H2,1-3H3,(H,30,33)/t22-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.96, 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-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).