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

C26H34FN3O3 — CID 158518473

IUPAC(2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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@@](C)(F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H34FN3O3/c1-5-9-21(29-24(32)17(2)28-4)25(33)30-16-26(3,27)15-22(30)23(31)14-19-12-8-11-18-10-6-7-13-20(18)19/h1,6-7,10,13,17,19,21-22,28H,8-9,11-12,14-16H2,2-4H3,(H,29,32)/t17-,19-,21-,22-,26-/m0/s1
InChIKeyHLXPHBJYPVWIKT-HOAZHDNCSA-N
MW455.57 g/mol
LogP2.51
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-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 158518473) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
PubChem CID158518473
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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@@](C)(F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H34FN3O3/c1-5-9-21(29-24(32)17(2)28-4)25(33)30-16-26(3,27)15-22(30)23(31)14-19-12-8-11-18-10-6-7-13-20(18)19/h1,6-7,10,13,17,19,21-22,28H,8-9,11-12,14-16H2,2-4H3,(H,29,32)/t17-,19-,21-,22-,26-/m0/s1
InChIKeyHLXPHBJYPVWIKT-HOAZHDNCSA-N
XLogP2.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide (CID 158518473) is (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-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@@](C)(F)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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 HLXPHBJYPVWIKT-HOAZHDNCSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-5-9-21(29-24(32)17(2)28-4)25(33)30-16-26(3,27)15-22(30)23(31)14-19-12-8-11-18-10-6-7-13-20(18)19/h1,6-7,10,13,17,19,21-22,28H,8-9,11-12,14-16H2,2-4H3,(H,29,32)/t17-,19-,21-,22-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-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,4S)-4-fluoro-4-methyl-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 455.57 g/mol, XLogP of 2.51, 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,4S)-4-fluoro-4-methyl-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 158518473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).