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

C27H34FN3O3 — CID 165140180

IUPAC(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC2(C)COC2)c2ccccc2)cc1
InChIInChI=1S/C27H34FN3O3/c1-18(2)19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)30-26(33)23-13-22(28)15-31(23)24(32)14-29-27(3)16-34-17-27/h4-12,18,22-23,25,29H,13-17H2,1-3H3,(H,30,33)/t22-,23+,25+/m1/s1
InChIKeyNOQMNDOHUPRDBJ-CUYJMHBOSA-N
MW467.59 g/mol
LogP3.33
Rot. Bonds8

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

(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140180) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140180
Molecular FormulaC27H34FN3O3
Molecular Weight467.59 g/mol
Exact Mass467.26
IUPAC Name(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC2(C)COC2)c2ccccc2)cc1
InChIInChI=1S/C27H34FN3O3/c1-18(2)19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)30-26(33)23-13-22(28)15-31(23)24(32)14-29-27(3)16-34-17-27/h4-12,18,22-23,25,29H,13-17H2,1-3H3,(H,30,33)/t22-,23+,25+/m1/s1
InChIKeyNOQMNDOHUPRDBJ-CUYJMHBOSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140492
1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942
(2S,4R)-4-fluoro-1-[2-(3-oxomorpholin-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139894
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
4-fluoro-1-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140097
1-[2-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138658
(2S,4R)-4-fluoro-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138373
(2S,4R)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140363
ethane;(4R)-4-fluoro-1-methyl-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 171097415
4-fluoro-1-(2-imidazol-1-ylacetyl)-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139092
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507
(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165140124

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140180) is (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC2(C)COC2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NOQMNDOHUPRDBJ-CUYJMHBOSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-18(2)19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)30-26(33)23-13-22(28)15-31(23)24(32)14-29-27(3)16-34-17-27/h4-12,18,22-23,25,29H,13-17H2,1-3H3,(H,30,33)/t22-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-[(3-methyloxetan-3-yl)amino]acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).