(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide

C25H32FN3O3 — CID 160531157

IUPAC(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@H](F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H32FN3O3/c1-4-8-21(28-24(31)16(2)27-3)25(32)29-15-19(26)14-22(29)23(30)13-18-11-7-10-17-9-5-6-12-20(17)18/h1,5-6,9,12,16,18-19,21-22,27H,7-8,10-11,13-15H2,2-3H3,(H,28,31)/t16-,18-,19+,21-,22-/m0/s1
InChIKeyQVOAWEYTEMCFIA-PYDYAWQMSA-N
MW441.55 g/mol
LogP2.12
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide (PubChem CID 160531157) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
PubChem CID160531157
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@H](F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21
InChIInChI=1S/C25H32FN3O3/c1-4-8-21(28-24(31)16(2)27-3)25(32)29-15-19(26)14-22(29)23(30)13-18-11-7-10-17-9-5-6-12-20(17)18/h1,5-6,9,12,16,18-19,21-22,27H,7-8,10-11,13-15H2,2-3H3,(H,28,31)/t16-,18-,19+,21-,22-/m0/s1
InChIKeyQVOAWEYTEMCFIA-PYDYAWQMSA-N
XLogP2.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide (CID 160531157) is (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@H](F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide?
The InChIKey is QVOAWEYTEMCFIA-PYDYAWQMSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-4-8-21(28-24(31)16(2)27-3)25(32)29-15-19(26)14-22(29)23(30)13-18-11-7-10-17-9-5-6-12-20(17)18/h1,5-6,9,12,16,18-19,21-22,27H,7-8,10-11,13-15H2,2-3H3,(H,28,31)/t16-,18-,19+,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide has a molecular weight of 441.55 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 160531157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).